4-(6-bromo-2-oxochromen-3-yl)benzoic acid

C16H9BrO4 — CID 907410

IUPAC4-(6-bromo-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C16H9BrO4/c17-12-5-6-14-11(7-12)8-13(16(20)21-14)9-1-3-10(4-2-9)15(18)19/h1-8H,(H,18,19)
InChIKeySXMGUVNZIJXSAU-UHFFFAOYSA-N
MW345.15 g/mol
LogP3.92
Rot. Bonds2

About 4-(6-bromo-2-oxochromen-3-yl)benzoic acid

4-(6-bromo-2-oxochromen-3-yl)benzoic acid (PubChem CID 907410) has the molecular formula C16H9BrO4 and a molecular weight of 345.15 g/mol. Its IUPAC name is 4-(6-bromo-2-oxochromen-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-bromo-2-oxochromen-3-yl)benzoic acid
PubChem CID907410
Molecular FormulaC16H9BrO4
Molecular Weight345.15 g/mol
Exact Mass343.97
IUPAC Name4-(6-bromo-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C16H9BrO4/c17-12-5-6-14-11(7-12)8-13(16(20)21-14)9-1-3-10(4-2-9)15(18)19/h1-8H,(H,18,19)
InChIKeySXMGUVNZIJXSAU-UHFFFAOYSA-N
XLogP3.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-bromo-2-oxochromen-3-yl)phenoxy]acetamide
CID 42536387
6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 22310249
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
4-(2-oxochromen-3-yl)benzoate
CID 4249737
3-(4-bromophenyl)-7-hydroxychromen-2-one
CID 5393163
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
2-oxochromene-3,6-dicarboxylic acid
CID 22966
sodium;4-(2,5-dibromophenyl)benzoic acid;hydride
CID 173086099
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
6-bromo-3-methylchromen-2-one
CID 14956088
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)benzoic acid?
The IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)benzoic acid (CID 907410) is 4-(6-bromo-2-oxochromen-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-bromo-2-oxochromen-3-yl)benzoic acid?
The canonical SMILES for 4-(6-bromo-2-oxochromen-3-yl)benzoic acid is O=C(O)c1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 4-(6-bromo-2-oxochromen-3-yl)benzoic acid?
The InChIKey is SXMGUVNZIJXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO4/c17-12-5-6-14-11(7-12)8-13(16(20)21-14)9-1-3-10(4-2-9)15(18)19/h1-8H,(H,18,19).
What are the key properties of 4-(6-bromo-2-oxochromen-3-yl)benzoic acid?
4-(6-bromo-2-oxochromen-3-yl)benzoic acid has a molecular weight of 345.15 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-oxochromen-3-yl)benzoic acid is sourced from PubChem (CID 907410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).