2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid

C21H18BrClO4 — CID 24801476

IUPAC2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1c(-c2ccc(Cl)cc2)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H18BrClO4/c1-11(2)9-16(20(24)25)19-18(12-3-6-14(23)7-4-12)15-10-13(22)5-8-17(15)27-21(19)26/h3-8,10-11,16H,9H2,1-2H3,(H,24,25)
InChIKeyHOKMZRJJDFZVMZ-UHFFFAOYSA-N
MW449.73 g/mol
LogP6.09
Rot. Bonds5

About 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid

2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid (PubChem CID 24801476) has the molecular formula C21H18BrClO4 and a molecular weight of 449.73 g/mol. Its IUPAC name is 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid
PubChem CID24801476
Molecular FormulaC21H18BrClO4
Molecular Weight449.73 g/mol
Exact Mass448.01
IUPAC Name2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1c(-c2ccc(Cl)cc2)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H18BrClO4/c1-11(2)9-16(20(24)25)19-18(12-3-6-14(23)7-4-12)15-10-13(22)5-8-17(15)27-21(19)26/h3-8,10-11,16H,9H2,1-2H3,(H,24,25)
InChIKeyHOKMZRJJDFZVMZ-UHFFFAOYSA-N
XLogP6.09
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid (CID 24801476) is 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1c(-c2ccc(Cl)cc2)c2cc(Br)ccc2oc1=O.
What is the InChIKey of 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid?
The InChIKey is HOKMZRJJDFZVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClO4/c1-11(2)9-16(20(24)25)19-18(12-3-6-14(23)7-4-12)15-10-13(22)5-8-17(15)27-21(19)26/h3-8,10-11,16H,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid?
2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid has a molecular weight of 449.73 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(4-chlorophenyl)-2-oxochromen-3-yl]-4-methylpentanoic acid is sourced from PubChem (CID 24801476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).