methyl 3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoate

• ChemBase ID: 76178
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: O(C(=O)/C=C/c1ccc(cc1)Cn1ccnc1)C
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C14H14N2O2/c1-18-14(17)7-6-12-2-4-13(5-3-12)10-16-9-8-15-11-16/h2-9,11H,10H2,1H3
• InChIKey: FTLRFDGBBQSQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
• Synonyms: Methyl 4-(1H-imidazol-1-ylmethyl)cinnamate

Database IDs

• PubChem SID: 162104366
• PubChem CID: 13045374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8168294
• LogD (pH = 7.4): 2.2814283
• Log P: 2.3449929
• Molar Refractivity: 70.2931 cm^3
• Polarizability: 26.454725 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant