2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid

C16H12Cl2O3 — CID 3693818

IUPAC2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(C(=O)O)c1cccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C16H12Cl2O3/c17-13-8-4-7-11(15(13)18)12(16(20)21)9-14(19)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,20,21)
InChIKeyWOFXQNKQYCNGNM-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.43
Rot. Bonds5

About 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid

2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid (PubChem CID 3693818) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid
PubChem CID3693818
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(C(=O)O)c1cccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C16H12Cl2O3/c17-13-8-4-7-11(15(13)18)12(16(20)21)9-14(19)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,20,21)
InChIKeyWOFXQNKQYCNGNM-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid (CID 3693818) is 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid is O=C(CC(C(=O)O)c1cccc(Cl)c1Cl)c1ccccc1.
What is the InChIKey of 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid?
The InChIKey is WOFXQNKQYCNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-13-8-4-7-11(15(13)18)12(16(20)21)9-14(19)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,20,21).
What are the key properties of 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid?
2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid has a molecular weight of 323.18 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 3693818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).