methyl 4-[(E)-2-phenylethenyl]-1H-pyrrole-2-carboxylate

• ChemBase ID: 791430
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1([nH]cc(c1)/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H13NO2/c1-17-14(16)13-9-12(10-15-13)8-7-11-5-3-2-4-6-11/h2-10,15H,1H3/b8-7+
• InChIKey: LFQBDWSCWWBLHM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(E)-2-phenylethenyl]-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-[(E)-2-phenylethenyl]-1H-pyrrole-2-carboxylate
• Synonyms: methyl 4-[(E)-2-phenylvinyl]-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.316449
• LogD (pH = 7.4): 3.3164454
• Log P: 3.3164492
• Molar Refractivity: 68.1744 cm^3
• Polarizability: 25.648628 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -4.96
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4