3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid

C20H15NO5 — CID 108792883

IUPAC3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cccc(C(=O)O)c3)c(=O)c2c1
InChIInChI=1S/C20H15NO5/c1-12-5-7-17-16(9-12)19(23)14(11-26-17)6-8-18(22)21-15-4-2-3-13(10-15)20(24)25/h2-11H,1H3,(H,21,22)(H,24,25)/b8-6+
InChIKeyFBWFPLZZQRPZGB-SOFGYWHQSA-N
MW349.34 g/mol
LogP3.45
Rot. Bonds4

About 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 108792883) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID108792883
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cccc(C(=O)O)c3)c(=O)c2c1
InChIInChI=1S/C20H15NO5/c1-12-5-7-17-16(9-12)19(23)14(11-26-17)6-8-18(22)21-15-4-2-3-13(10-15)20(24)25/h2-11H,1H3,(H,21,22)(H,24,25)/b8-6+
InChIKeyFBWFPLZZQRPZGB-SOFGYWHQSA-N
XLogP3.45
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108743714
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108748605
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid (CID 108792883) is 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid is Cc1ccc2occ(/C=C/C(=O)Nc3cccc(C(=O)O)c3)c(=O)c2c1.
What is the InChIKey of 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FBWFPLZZQRPZGB-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H15NO5/c1-12-5-7-17-16(9-12)19(23)14(11-26-17)6-8-18(22)21-15-4-2-3-13(10-15)20(24)25/h2-11H,1H3,(H,21,22)(H,24,25)/b8-6+.
What are the key properties of 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 349.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108792883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).