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

• ChemBase ID: 83561
• Molecular Formular: C24H23NO2
• Molecular Mass: 357.44492
• Monoisotopic Mass: 357.17287898
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(cc1)N(C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H23NO2/c1-25(2)21-15-12-19(13-16-21)14-17-23(26)22-10-6-7-11-24(22)27-18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3
• InChIKey: HBSXHUNFBFPIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00102451
• PubChem SID: 162070678
• PubChem CID: 5368496

CALCULATED PROPERTIES

• Acid pKa: 16.878082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4972444
• LogD (pH = 7.4): 5.564246
• Log P: 5.5651712
• Molar Refractivity: 112.3814 cm^3
• Polarizability: 42.316055 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false