4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid

C16H12Cl2O3 — CID 21437985

IUPAC4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c17-13-3-1-2-12(16(13)18)10-4-6-11(7-5-10)14(19)8-9-15(20)21/h1-7H,8-9H2,(H,20,21)
InChIKeyXCFZGTNKAXCMQO-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.71
Rot. Bonds5

About 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid

4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 21437985) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid
PubChem CID21437985
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c17-13-3-1-2-12(16(13)18)10-4-6-11(7-5-10)14(19)8-9-15(20)21/h1-7H,8-9H2,(H,20,21)
InChIKeyXCFZGTNKAXCMQO-UHFFFAOYSA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-(2,3-dichlorophenyl)phenyl]-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-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid (CID 21437985) is 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(-c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is XCFZGTNKAXCMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-13-3-1-2-12(16(13)18)10-4-6-11(7-5-10)14(19)8-9-15(20)21/h1-7H,8-9H2,(H,20,21).
What are the key properties of 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid?
4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 323.18 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 21437985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).