4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid

C17H15ClO3 — CID 2764250

IUPAC4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H15ClO3/c1-11-2-4-12(5-3-11)15(17(20)21)10-16(19)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyKWNBDPJHEKVDAW-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.09
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid

4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 2764250) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID2764250
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H15ClO3/c1-11-2-4-12(5-3-11)15(17(20)21)10-16(19)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyKWNBDPJHEKVDAW-UHFFFAOYSA-N
XLogP4.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid (CID 2764250) is 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is KWNBDPJHEKVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-2-4-12(5-3-11)15(17(20)21)10-16(19)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H,20,21).
What are the key properties of 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2764250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).