4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid

C16H12ClFO3 — CID 2764251

IUPAC4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1cccc(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFO3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)
InChIKeyHLPRCQVUCNWKGB-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.92
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid

4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid (PubChem CID 2764251) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
PubChem CID2764251
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1cccc(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFO3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)
InChIKeyHLPRCQVUCNWKGB-UHFFFAOYSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 1483970
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
4-(4-nitrosophenyl)-4-oxo-2-phenylbutanoic acid
CID 88970474
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
methyl 3-(4-chlorophenoxy)-2-(3-fluorophenyl)propanoate
CID 117243472
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 7022554
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(3S)-1-(4-chlorophenyl)-3-phenyl-3-(1H-pyrrol-2-yl)propan-1-one
CID 102531738
3-(5-fluoro-2-methylphenyl)-2-(3-fluorophenyl)propanoic acid
CID 105372523

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid (CID 2764251) is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid is O=C(CC(C(=O)O)c1cccc(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is HLPRCQVUCNWKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21).
What are the key properties of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 306.72 g/mol, XLogP of 3.92, 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-(3-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2764251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).