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

• ChemBase ID: 83573
• Molecular Formular: C32H22O2
• Molecular Mass: 438.51588
• Monoisotopic Mass: 438.16197994
• SMILES: O(c1ccccc1C(=O)/C=C/c1cc2cccc3ccc4c(c23)c1ccc4)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1cc2cccc3c2c2c1cccc2cc3
• InChI: InChI=1S/C32H22O2/c33-29(28-13-4-5-15-30(28)34-21-22-8-2-1-3-9-22)19-18-25-20-26-12-6-10-23-16-17-24-11-7-14-27(25)32(24)31(23)26/h1-20H,21H2
• InChIKey: UWKXWDDLKZWNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831263
• PubChem SID: 162070690
• PubChem CID: 5709250

CALCULATED PROPERTIES

• Acid pKa: 16.102957
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.767809
• LogD (pH = 7.4): 7.767809
• Log P: 7.767809
• Molar Refractivity: 138.6174 cm^3
• Polarizability: 56.92416 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false