6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid

C16H8BrClO4 — CID 138562057

IUPAC6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H8BrClO4/c17-9-3-6-12-11(7-9)14(19)13(16(20)21)15(22-12)8-1-4-10(18)5-2-8/h1-7H,(H,20,21)
InChIKeySMQUSXGHJZVIBB-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.57
Rot. Bonds2

About 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid

6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid (PubChem CID 138562057) has the molecular formula C16H8BrClO4 and a molecular weight of 379.59 g/mol. Its IUPAC name is 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid
PubChem CID138562057
Molecular FormulaC16H8BrClO4
Molecular Weight379.59 g/mol
Exact Mass377.93
IUPAC Name6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H8BrClO4/c17-9-3-6-12-11(7-9)14(19)13(16(20)21)15(22-12)8-1-4-10(18)5-2-8/h1-7H,(H,20,21)
InChIKeySMQUSXGHJZVIBB-UHFFFAOYSA-N
XLogP4.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid (CID 138562057) is 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2)oc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid?
The InChIKey is SMQUSXGHJZVIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClO4/c17-9-3-6-12-11(7-9)14(19)13(16(20)21)15(22-12)8-1-4-10(18)5-2-8/h1-7H,(H,20,21).
What are the key properties of 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid?
6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid has a molecular weight of 379.59 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid is sourced from PubChem (CID 138562057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).