4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid

C10H8ClFO3 — CID 2757588

IUPAC4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H8ClFO3/c11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyHEGKPWCFQKZTBW-UHFFFAOYSA-N
MW230.62 g/mol
LogP2.53
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid

4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 2757588) has the molecular formula C10H8ClFO3 and a molecular weight of 230.62 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid
PubChem CID2757588
Molecular FormulaC10H8ClFO3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Name4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H8ClFO3/c11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyHEGKPWCFQKZTBW-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid (CID 2757588) is 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is HEGKPWCFQKZTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO3/c11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid?
4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 230.62 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2757588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).