(2E)-1-(4-aminophenyl)-3-[4-(benzyloxy)phenyl]prop-2-en-1-one

• ChemBase ID: 36231
• Molecular Formular: C22H19NO2
• Molecular Mass: 329.39176
• Monoisotopic Mass: 329.14157885
• SMILES: C(=C\c1ccc(OCc2ccccc2)cc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C22H19NO2/c23-20-11-9-19(10-12-20)22(24)15-8-17-6-13-21(14-7-17)25-16-18-4-2-1-3-5-18/h1-15H,16,23H2/b15-8+
• InChIKey: GEAMLFKRRVLFPK-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-[4-(benzyloxy)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-[4-(benzyloxy)phenyl]prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-[4-(benzyloxy)phenyl]-prop-2-en-1-one

Database IDs

• MDL Number: MFCD09559409
• PubChem SID: 160999538
• PubChem CID: 22786818

CALCULATED PROPERTIES

• Acid pKa: 17.570223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6264477
• LogD (pH = 7.4): 4.628179
• Log P: 4.628201
• Molar Refractivity: 102.6532 cm^3
• Polarizability: 38.622055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false