ChemFOnt: Showing chemical card for 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester (CFc000233659)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:52 UTC

Chemfont ID

CFc000233659

Molecule Identification

Common Name

4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester

Definition

2-(diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review very few articles have been published on 2-(diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetic acid	Generator
4H-1-Benzopyran-8-acetate, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester	Generator
LM 985 Hydrochloride	MeSH
Flavone acetic acid diethanolamine ester	MeSH
oxo-4-Phenyl-2,4,H-1-benzopyran-8-yl 2-diethylaminoethyl acetate HCL	MeSH

Chemical Formula

C₂₃H₂₅NO₄

Average Molecular Weight

379.456

Monoisotopic Molecular Weight

379.178358289

IUPAC Name

2-(diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetate

Traditional Name

2-(diethylamino)ethyl (4-oxo-2-phenylchromen-8-yl)acetate

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3

InChI Key

ZMLZQKCBYPEYMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Benzopyran
1-benzopyran
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.48	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	110.56 m³·mol⁻¹	ChemAxon
Polarizability	42.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254134

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

50346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester (CFc000233659)

MOL for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D MOL for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D SDF for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D-SDF for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

PDB for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D PDB for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

SMILES for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

INCHI for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

Structure for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D Structure for CFc000233659 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)