3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid

C13H14N2O3 — CID 83971153

IUPAC3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid
SMILESCc1cn(CCC(=O)O)c(-c2cccc(O)c2)n1
InChIInChI=1S/C13H14N2O3/c1-9-8-15(6-5-12(17)18)13(14-9)10-3-2-4-11(16)7-10/h2-4,7-8,16H,5-6H2,1H3,(H,17,18)
InChIKeyCSPTWMQDWJLVNF-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.04
Rot. Bonds4

About 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid

3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid (PubChem CID 83971153) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid
PubChem CID83971153
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid
SMILESCc1cn(CCC(=O)O)c(-c2cccc(O)c2)n1
InChIInChI=1S/C13H14N2O3/c1-9-8-15(6-5-12(17)18)13(14-9)10-3-2-4-11(16)7-10/h2-4,7-8,16H,5-6H2,1H3,(H,17,18)
InChIKeyCSPTWMQDWJLVNF-UHFFFAOYSA-N
XLogP2.04
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzyl-4-methylimidazol-2-yl)phenol
CID 83971137
4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one
CID 83971191
3-[1-[(4-chlorophenyl)methyl]-4-methylimidazol-2-yl]phenol
CID 83971139
3-(4-methyl-2-phenylpyrrol-1-yl)propanoic acid
CID 82363949
3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136889147
1-ethyl-4-(3-hydroxyphenyl)pyrrole-2-carboxylic acid
CID 117222820
1-[2-(3-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]ethanone
CID 139841121
2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392318
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
3-(6-hydroxy-2-methylbenzimidazol-1-yl)propanoic acid
CID 6494984
2-[2-(3-hydroxyphenyl)benzimidazol-1-yl]butanoic acid
CID 82162057

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid (CID 83971153) is 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid is Cc1cn(CCC(=O)O)c(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid?
The InChIKey is CSPTWMQDWJLVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-8-15(6-5-12(17)18)13(14-9)10-3-2-4-11(16)7-10/h2-4,7-8,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid?
3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyphenyl)-4-methylimidazol-1-yl]propanoic acid is sourced from PubChem (CID 83971153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).