3-(7-methyl-4-oxochromen-2-yl)benzoic acid

C17H12O4 — CID 82043714

IUPAC3-(7-methyl-4-oxochromen-2-yl)benzoic acid
SMILESCc1ccc2c(=O)cc(-c3cccc(C(=O)O)c3)oc2c1
InChIInChI=1S/C17H12O4/c1-10-5-6-13-14(18)9-15(21-16(13)7-10)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3,(H,19,20)
InChIKeyHCSGYQCBINFTOP-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.47
Rot. Bonds2

About 3-(7-methyl-4-oxochromen-2-yl)benzoic acid

3-(7-methyl-4-oxochromen-2-yl)benzoic acid (PubChem CID 82043714) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(7-methyl-4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(7-methyl-4-oxochromen-2-yl)benzoic acid
PubChem CID82043714
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name3-(7-methyl-4-oxochromen-2-yl)benzoic acid
SMILESCc1ccc2c(=O)cc(-c3cccc(C(=O)O)c3)oc2c1
InChIInChI=1S/C17H12O4/c1-10-5-6-13-14(18)9-15(21-16(13)7-10)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3,(H,19,20)
InChIKeyHCSGYQCBINFTOP-UHFFFAOYSA-N
XLogP3.47
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043724
7-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 10848398
4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
CID 14052601
N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568672
3-methoxy-5-(6-methyl-4-oxochromen-2-yl)benzoic acid
CID 11823041
7-hydroxy-2-phenylchromen-4-one
CID 5281894
2-methyl-4-oxochromene-7-carboxylic acid
CID 166609828
7-methyl-2-(2-methylphenyl)chromen-4-one
CID 4038144
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
3-(5,6-dichloro-1-benzofuran-2-yl)benzoic acid
CID 11426765
2,7-dimethylchromen-4-one
CID 2343140
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 3-(7-methyl-4-oxochromen-2-yl)benzoic acid (CID 82043714) is 3-(7-methyl-4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 3-(7-methyl-4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 3-(7-methyl-4-oxochromen-2-yl)benzoic acid is Cc1ccc2c(=O)cc(-c3cccc(C(=O)O)c3)oc2c1.
What is the InChIKey of 3-(7-methyl-4-oxochromen-2-yl)benzoic acid?
The InChIKey is HCSGYQCBINFTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-10-5-6-13-14(18)9-15(21-16(13)7-10)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(7-methyl-4-oxochromen-2-yl)benzoic acid?
3-(7-methyl-4-oxochromen-2-yl)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 82043714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).