2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid

C16H16ClNO2 — CID 115982233

IUPAC2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
SMILESCc1cccnc1CC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H16ClNO2/c1-11-3-2-8-18-15(11)10-13(16(19)20)9-12-4-6-14(17)7-5-12/h2-8,13H,9-10H2,1H3,(H,19,20)
InChIKeyNJNTURDBFQKMFT-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid

2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid (PubChem CID 115982233) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
PubChem CID115982233
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
SMILESCc1cccnc1CC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H16ClNO2/c1-11-3-2-8-18-15(11)10-13(16(19)20)9-12-4-6-14(17)7-5-12/h2-8,13H,9-10H2,1H3,(H,19,20)
InChIKeyNJNTURDBFQKMFT-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982237
2-[(3-methoxyphenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982240
1-(4-chlorophenyl)-N-[(3-methyl-2-pyridinyl)methyl]propan-2-amine
CID 103910707
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
2-(2-chlorophenyl)-3-(3-methyl-2-pyridinyl)propanoic acid
CID 112650936
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
2-(4-methylphenyl)-3-(3-methyl-2-pyridinyl)propanoic acid
CID 112650926
2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 83066056
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
CID 83173129
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid (CID 115982233) is 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid is Cc1cccnc1CC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid?
The InChIKey is NJNTURDBFQKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11-3-2-8-18-15(11)10-13(16(19)20)9-12-4-6-14(17)7-5-12/h2-8,13H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid?
2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid has a molecular weight of 289.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 115982233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).