3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid

C16H8Br2O4 — CID 91688743

IUPAC3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1-c1cc2ccccc2oc1=O
InChIInChI=1S/C16H8Br2O4/c17-9-6-10(15(19)20)14(12(18)7-9)11-5-8-3-1-2-4-13(8)22-16(11)21/h1-7H,(H,19,20)
InChIKeyXVNKGSMKKYVSGR-UHFFFAOYSA-N
MW424.04 g/mol
LogP4.68
Rot. Bonds2

About 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid

3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid (PubChem CID 91688743) has the molecular formula C16H8Br2O4 and a molecular weight of 424.04 g/mol. Its IUPAC name is 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid
PubChem CID91688743
Molecular FormulaC16H8Br2O4
Molecular Weight424.04 g/mol
Exact Mass421.88
IUPAC Name3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1-c1cc2ccccc2oc1=O
InChIInChI=1S/C16H8Br2O4/c17-9-6-10(15(19)20)14(12(18)7-9)11-5-8-3-1-2-4-13(8)22-16(11)21/h1-7H,(H,19,20)
InChIKeyXVNKGSMKKYVSGR-UHFFFAOYSA-N
XLogP4.68
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 54.68
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-oxochromene-3-carboxylic acid
CID 161011590
5-bromo-2-(2-oxochromen-3-yl)benzamide
CID 91688734
3-phenylchromen-2-one;hydrochloride
CID 141206894
3,5-dichloro-2-(2-oxochromen-3-yl)benzamide
CID 91688749
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
2-bromo-9-oxofluorene-4-carboxylic acid
CID 68690695
4-(2-oxochromen-3-yl)benzoate
CID 4249737
2-(6-chloro-2-oxochromen-3-yl)benzoic acid
CID 23968320
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
N-[2-(2-oxochromen-3-yl)phenyl]acetamide
CID 164684022
3-(5-acetyl-6-methyl-2-pyridinyl)chromen-2-one
CID 23248661

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid (CID 91688743) is 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid is O=C(O)c1cc(Br)cc(Br)c1-c1cc2ccccc2oc1=O.
What is the InChIKey of 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid?
The InChIKey is XVNKGSMKKYVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2O4/c17-9-6-10(15(19)20)14(12(18)7-9)11-5-8-3-1-2-4-13(8)22-16(11)21/h1-7H,(H,19,20).
What are the key properties of 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid?
3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid has a molecular weight of 424.04 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(2-oxochromen-3-yl)benzoic acid is sourced from PubChem (CID 91688743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).