2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid

C20H15NO5 — CID 22724800

IUPAC2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
SMILESC/C(=C/C(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15NO5/c1-12(15-11-13-6-2-5-9-17(13)26-20(15)25)10-18(22)21-16-8-4-3-7-14(16)19(23)24/h2-11H,1H3,(H,21,22)(H,23,24)/b12-10-
InChIKeyRBFJKZFDJQBUGO-BENRWUELSA-N
MW349.34 g/mol
LogP3.53
Rot. Bonds4

About 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid

2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid (PubChem CID 22724800) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
PubChem CID22724800
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
SMILESC/C(=C/C(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15NO5/c1-12(15-11-13-6-2-5-9-17(13)26-20(15)25)10-18(22)21-16-8-4-3-7-14(16)19(23)24/h2-11H,1H3,(H,21,22)(H,23,24)/b12-10-
InChIKeyRBFJKZFDJQBUGO-BENRWUELSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
CID 22724667
2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 89114835
N-[2-(diethylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 86835457
N-(2-oxochromen-3-yl)prop-2-enamide
CID 91937746
2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
CID 90770436
N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567
N-[2-(2-oxochromen-3-yl)phenyl]acetamide
CID 164684022
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid (CID 22724800) is 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid is C/C(=C/C(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid?
The InChIKey is RBFJKZFDJQBUGO-BENRWUELSA-N. The full InChI is InChI=1S/C20H15NO5/c1-12(15-11-13-6-2-5-9-17(13)26-20(15)25)10-18(22)21-16-8-4-3-7-14(16)19(23)24/h2-11H,1H3,(H,21,22)(H,23,24)/b12-10-.
What are the key properties of 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid?
2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid has a molecular weight of 349.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 22724800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).