2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid

C21H17NO5 — CID 21235323

IUPAC2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid
SMILESC=CCc1cccc2cc(C(=O)N(C)c3ccccc3C(=O)O)c(=O)oc12
InChIInChI=1S/C21H17NO5/c1-3-7-13-8-6-9-14-12-16(21(26)27-18(13)14)19(23)22(2)17-11-5-4-10-15(17)20(24)25/h3-6,8-12H,1,7H2,2H3,(H,24,25)
InChIKeyGWCDOLFWZJSWNQ-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.50
Rot. Bonds5

About 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid

2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid (PubChem CID 21235323) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid
PubChem CID21235323
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid
SMILESC=CCc1cccc2cc(C(=O)N(C)c3ccccc3C(=O)O)c(=O)oc12
InChIInChI=1S/C21H17NO5/c1-3-7-13-8-6-9-14-12-16(21(26)27-18(13)14)19(23)22(2)17-11-5-4-10-15(17)20(24)25/h3-6,8-12H,1,7H2,2H3,(H,24,25)
InChIKeyGWCDOLFWZJSWNQ-UHFFFAOYSA-N
XLogP3.50
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid
CID 21235325
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
CID 21239634
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
CID 1122732
N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 6969016

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid (CID 21235323) is 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid is C=CCc1cccc2cc(C(=O)N(C)c3ccccc3C(=O)O)c(=O)oc12.
What is the InChIKey of 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid?
The InChIKey is GWCDOLFWZJSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-3-7-13-8-6-9-14-12-16(21(26)27-18(13)14)19(23)22(2)17-11-5-4-10-15(17)20(24)25/h3-6,8-12H,1,7H2,2H3,(H,24,25).
What are the key properties of 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid?
2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 21235323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).