4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid

C18H13NO5 — CID 3400786

IUPAC4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C18H13NO5/c1-10-6-7-11(18(22)23)8-13(10)19-17(21)16-9-14(20)12-4-2-3-5-15(12)24-16/h2-9H,1H3,(H,19,21)(H,22,23)
InChIKeyGLEMCRZXGDZSQS-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.05
Rot. Bonds3

About 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid

4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid (PubChem CID 3400786) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
PubChem CID3400786
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C18H13NO5/c1-10-6-7-11(18(22)23)8-13(10)19-17(21)16-9-14(20)12-4-2-3-5-15(12)24-16/h2-9H,1H3,(H,19,21)(H,22,23)
InChIKeyGLEMCRZXGDZSQS-UHFFFAOYSA-N
XLogP3.05
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-2-methylphenyl)-4-oxochromene-2-carboxamide
CID 9097785
N-[4-(tert-butylcarbamoyl)phenyl]-4-oxochromene-2-carboxamide
CID 38253448
N-(2,5-dimethylphenyl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605544
N-(2-hydroxy-4-methylphenyl)-4-oxochromene-2-carboxamide
CID 2474419
N-(3,5-dimethylphenyl)-4-oxochromene-2-carboxamide
CID 3536636
N-(2-chlorophenyl)-4-oxochromene-2-carboxamide
CID 892812
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
CID 120522327
3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid
CID 17296766
N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide
CID 51059439
4-methyl-3-(pyridine-2-carbonylamino)benzoic acid
CID 16771811
N-(4,6-dimethyl-2-pyridinyl)-4-oxochromene-2-carboxamide
CID 22105775
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxochromene-2-carboxamide
CID 17014479

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid (CID 3400786) is 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?
The InChIKey is GLEMCRZXGDZSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-10-6-7-11(18(22)23)8-13(10)19-17(21)16-9-14(20)12-4-2-3-5-15(12)24-16/h2-9H,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?
4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid has a molecular weight of 323.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 3400786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).