2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid

C16H16ClNO2 — CID 167743966

IUPAC2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccccc1-c1ccncc1Cl)C(=O)O
InChIInChI=1S/C16H16ClNO2/c1-2-11(16(19)20)9-12-5-3-4-6-13(12)14-7-8-18-10-15(14)17/h3-8,10-11H,2,9H2,1H3,(H,19,20)
InChIKeyVRLUEMBMHVJFKO-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.06
Rot. Bonds5

About 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid

2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid (PubChem CID 167743966) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid
PubChem CID167743966
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccccc1-c1ccncc1Cl)C(=O)O
InChIInChI=1S/C16H16ClNO2/c1-2-11(16(19)20)9-12-5-3-4-6-13(12)14-7-8-18-10-15(14)17/h3-8,10-11H,2,9H2,1H3,(H,19,20)
InChIKeyVRLUEMBMHVJFKO-UHFFFAOYSA-N
XLogP4.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid (CID 167743966) is 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid is CCC(Cc1ccccc1-c1ccncc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid?
The InChIKey is VRLUEMBMHVJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-2-11(16(19)20)9-12-5-3-4-6-13(12)14-7-8-18-10-15(14)17/h3-8,10-11H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid?
2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid has a molecular weight of 289.76 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 167743966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).