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

C16H12Cl2O3 — CID 54491823

IUPAC4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O3/c17-13-6-5-10(9-14(13)18)11-3-1-2-4-12(11)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyXWGSFKZANSYDTM-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.71
Rot. Bonds5

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

4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 54491823) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid
PubChem CID54491823
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O3/c17-13-6-5-10(9-14(13)18)11-3-1-2-4-12(11)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyXWGSFKZANSYDTM-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

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Related Compounds

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2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
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4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid
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4-(3,4-dichlorophenyl)pyridine-3-carboxylic acid
CID 14182189
4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid
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5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid (CID 54491823) is 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is XWGSFKZANSYDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-13-6-5-10(9-14(13)18)11-3-1-2-4-12(11)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid?
4-[2-(3,4-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-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 54491823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).