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

C16H16ClNO2 — CID 83066056

IUPAC2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(Cc2ccnc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C16H16ClNO2/c1-11-2-4-12(5-3-11)8-14(16(19)20)9-13-6-7-18-15(17)10-13/h2-7,10,14H,8-9H2,1H3,(H,19,20)
InChIKeyVKXYTFFSJZIDEM-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.53
Rot. Bonds5

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

2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid (PubChem CID 83066056) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
PubChem CID83066056
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(Cc2ccnc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C16H16ClNO2/c1-11-2-4-12(5-3-11)8-14(16(19)20)9-13-6-7-18-15(17)10-13/h2-7,10,14H,8-9H2,1H3,(H,19,20)
InChIKeyVKXYTFFSJZIDEM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
dimethyl 2-[(2-chloro-4-pyridinyl)methyl]propanedioate
CID 103972406
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982233
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
CID 177061326
2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045075
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid (CID 83066056) is 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(Cc2ccnc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is VKXYTFFSJZIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11-2-4-12(5-3-11)8-14(16(19)20)9-13-6-7-18-15(17)10-13/h2-7,10,14H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid?
2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)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-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 83066056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).