3-(anthracen-9-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one

• ChemBase ID: 83823
• Molecular Formular: C30H22O2
• Molecular Mass: 414.49448
• Monoisotopic Mass: 414.16197994
• SMILES: O(c1ccccc1C(=O)/C=C/c1c2c(cc3c1cccc3)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C30H22O2/c31-29(28-16-8-9-17-30(28)32-21-22-10-2-1-3-11-22)19-18-27-25-14-6-4-12-23(25)20-24-13-5-7-15-26(24)27/h1-20H,21H2
• InChIKey: ABIMGBXCLCEBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one
• Synonyms: 3-(9-anthryl)-1-[2-(benzyloxy)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180634
• PubChem SID: 162070940
• PubChem CID: 5783189

CALCULATED PROPERTIES

• Acid pKa: 15.956491
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4360805
• LogD (pH = 7.4): 7.4360805
• Log P: 7.4360805
• Molar Refractivity: 130.8532 cm^3
• Polarizability: 52.742195 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false