2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid

C16H16BrNO2 — CID 106879276

IUPAC2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2nccc(C)c2Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-10-3-5-12(6-4-10)9-13(16(19)20)15-14(17)11(2)7-8-18-15/h3-8,13H,9H2,1-2H3,(H,19,20)
InChIKeyDDQWWLRQDBDJIZ-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid

2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid (PubChem CID 106879276) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
PubChem CID106879276
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2nccc(C)c2Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-10-3-5-12(6-4-10)9-13(16(19)20)15-14(17)11(2)7-8-18-15/h3-8,13H,9H2,1-2H3,(H,19,20)
InChIKeyDDQWWLRQDBDJIZ-UHFFFAOYSA-N
XLogP3.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methyl-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 106879271
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 114838809
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
CID 105368877
3-(4-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572566
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
2-isoquinolin-1-yl-3-phenylpropanoic acid
CID 104571632
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82139348
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid (CID 106879276) is 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(C(=O)O)c2nccc(C)c2Br)cc1.
What is the InChIKey of 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is DDQWWLRQDBDJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-3-5-12(6-4-10)9-13(16(19)20)15-14(17)11(2)7-8-18-15/h3-8,13H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 334.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 106879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).