4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid

C15H12ClNO3 — CID 153093605

IUPAC4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C15H12ClNO3/c16-12-3-1-10(2-4-12)11-7-8-17-13(9-11)14(18)5-6-15(19)20/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyVPQSOXDWQQYWFQ-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.45
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid

4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 153093605) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid
PubChem CID153093605
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C15H12ClNO3/c16-12-3-1-10(2-4-12)11-7-8-17-13(9-11)14(18)5-6-15(19)20/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyVPQSOXDWQQYWFQ-UHFFFAOYSA-N
XLogP3.45
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 146745627
methyl 2-[[4-(4-chlorophenyl)pyridine-2-carbonyl]amino]acetate
CID 24891148
4-(4-chlorophenyl)-N-(2-nitrosoprop-2-enyl)pyridine-2-carboxamide
CID 134526568
4-(6-methylpyrimidin-4-yl)-4-oxobutanoic acid
CID 82401455
4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11362681
3-(4-phenyl-2-pyridinyl)propanoic acid
CID 115003999
(4E)-4-[5-(4-chlorophenyl)pyrazin-2-yl]-4-hydroxyiminobutanoic acid
CID 135833370
1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
CID 155205393
4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid
CID 79780666
5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159378716
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid (CID 153093605) is 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid?
The InChIKey is VPQSOXDWQQYWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-3-1-10(2-4-12)11-7-8-17-13(9-11)14(18)5-6-15(19)20/h1-4,7-9H,5-6H2,(H,19,20).
What are the key properties of 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 289.72 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 153093605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).