4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid

C19H19ClO3 — CID 3752958

IUPAC4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)
InChIKeyRFBJKGPGFZFFEW-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.90
Rot. Bonds6

About 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid

4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 3752958) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid
PubChem CID3752958
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)
InChIKeyRFBJKGPGFZFFEW-UHFFFAOYSA-N
XLogP4.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid (CID 3752958) is 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid is CC(C)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is RFBJKGPGFZFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid?
4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 330.81 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 3752958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).