ChemFOnt: Showing chemical card for 5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid (CFc000125515)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:19 UTC

Chemfont ID

CFc000125515

Molecule Identification

Common Name

5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid

Definition

5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid 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 a significant number of articles have been published on 5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoate	Generator

Chemical Formula

C₂₄H₂₅NO₆

Average Molecular Weight

423.465

Monoisotopic Molecular Weight

423.168187529

IUPAC Name

5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid

Traditional Name

5-{[2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyloxy)ethyl]amino}pentanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(OC2=C(C=CC=C2C(=O)OCCNCCCCC(O)=O)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H25NO6/c1-16-21(28)18-10-7-11-19(23(18)31-22(16)17-8-3-2-4-9-17)24(29)30-15-14-25-13-6-5-12-20(26)27/h2-4,7-11,25H,5-6,12-15H2,1H3,(H,26,27)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145106)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	2.32	ALOGPS
logP	0.98	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.93 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.22 m³·mol⁻¹	ChemAxon
Polarizability	46.12 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

HMDB0145106

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid (CFc000125515)

MOL for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

3D MOL for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

3D SDF for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

3D-SDF for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

PDB for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

3D PDB for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

SMILES for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

INCHI for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

Structure for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)

3D Structure for CFc000125515 (5-{[2-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyloxy)ethyl]amino}pentanoic acid)