2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid

C16H16ClNO2 — CID 79418089

IUPAC2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid
SMILESO=C(O)C(CCc1ccccn1)Cc1ccccc1Cl
InChIInChI=1S/C16H16ClNO2/c17-15-7-2-1-5-12(15)11-13(16(19)20)8-9-14-6-3-4-10-18-14/h1-7,10,13H,8-9,11H2,(H,19,20)
InChIKeyKZALLIRRFZYHNN-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.61
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid

2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid (PubChem CID 79418089) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid
PubChem CID79418089
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid
SMILESO=C(O)C(CCc1ccccn1)Cc1ccccc1Cl
InChIInChI=1S/C16H16ClNO2/c17-15-7-2-1-5-12(15)11-13(16(19)20)8-9-14-6-3-4-10-18-14/h1-7,10,13H,8-9,11H2,(H,19,20)
InChIKeyKZALLIRRFZYHNN-UHFFFAOYSA-N
XLogP3.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
2-[(2-chlorophenyl)methyl]-5-(2-methoxyethoxy)pentanoic acid
CID 103410965
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
3-(2-chlorophenyl)-2-(3-chloro-2-pyridinyl)propanoic acid
CID 113428198
1-(2-chlorophenyl)-3-pyridin-2-ylpropan-1-ol
CID 105079856
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid (CID 79418089) is 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid is O=C(O)C(CCc1ccccn1)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid?
The InChIKey is KZALLIRRFZYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-15-7-2-1-5-12(15)11-13(16(19)20)8-9-14-6-3-4-10-18-14/h1-7,10,13H,8-9,11H2,(H,19,20).
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid?
2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid has a molecular weight of 289.76 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 79418089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).