6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid

C32H21BrO6 — CID 22507443

IUPAC6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O.O=c1cc(-c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C17H12O4.C15H9BrO2/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h2-9H,1H3,(H,19,20);1-9H
InChIKeyLDGMRFMRGBSYIM-UHFFFAOYSA-N
MW581.42 g/mol
LogP7.69
Rot. Bonds3

About 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid

6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid (PubChem CID 22507443) has the molecular formula C32H21BrO6 and a molecular weight of 581.42 g/mol. Its IUPAC name is 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
PubChem CID22507443
Molecular FormulaC32H21BrO6
Molecular Weight581.42 g/mol
Exact Mass580.05
IUPAC Name6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O.O=c1cc(-c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C17H12O4.C15H9BrO2/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h2-9H,1H3,(H,19,20);1-9H
InChIKeyLDGMRFMRGBSYIM-UHFFFAOYSA-N
XLogP7.69
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid?
The IUPAC name of 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid (CID 22507443) is 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid.
What is the SMILES notation for 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid?
The canonical SMILES for 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid is Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O.O=c1cc(-c2ccccc2)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid?
The InChIKey is LDGMRFMRGBSYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4.C15H9BrO2/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h2-9H,1H3,(H,19,20);1-9H.
What are the key properties of 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid?
6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid has a molecular weight of 581.42 g/mol, XLogP of 7.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenylchromen-4-one;3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid is sourced from PubChem (CID 22507443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).