1-[2-(benzyloxy)phenyl]-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

• ChemBase ID: 83572
• Molecular Formular: C21H19NO2
• Molecular Mass: 317.38106
• Monoisotopic Mass: 317.14157885
• SMILES: n1(c(ccc1)/C=C/C(=O)c1ccccc1OCc1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1cccn1C
• InChI: InChI=1S/C21H19NO2/c1-22-15-7-10-18(22)13-14-20(23)19-11-5-6-12-21(19)24-16-17-8-3-2-4-9-17/h2-15H,16H2,1H3
• InChIKey: CAABSOSKAZBKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00101648
• PubChem SID: 162070689
• PubChem CID: 5709249

CALCULATED PROPERTIES

• Acid pKa: 16.915504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6806884
• LogD (pH = 7.4): 4.6806884
• Log P: 4.6806884
• Molar Refractivity: 97.4858 cm^3
• Polarizability: 36.940525 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true