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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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).