2-[2-(benzyloxy)naphthalene-1-carbonyl]-3-(naphthalen-1-yl)oxirane

• ChemBase ID: 83852
• Molecular Formular: C30H22O3
• Molecular Mass: 430.49388
• Monoisotopic Mass: 430.15689456
• SMILES: O1C(C1c1c2c(ccc1)cccc2)C(=O)c1c2c(ccc1OCc1ccccc1)cccc2
• Canonical SMILES: O=C(C1OC1c1cccc2c1cccc2)c1c(OCc2ccccc2)ccc2c1cccc2
• InChI: InChI=1S/C30H22O3/c31-28(30-29(33-30)25-16-8-13-21-11-4-6-14-23(21)25)27-24-15-7-5-12-22(24)17-18-26(27)32-19-20-9-2-1-3-10-20/h1-18,29-30H,19H2
• InChIKey: LOBFDLUNBQVSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)naphthalene-1-carbonyl]-3-(naphthalen-1-yl)oxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)naphthalene-1-carbonyl]-3-(naphthalen-1-yl)oxirane
• Synonyms: [2-(benzyloxy)-1-naphthyl][3-(1-naphthyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00180162
• PubChem SID: 162070969
• PubChem CID: 562529

CALCULATED PROPERTIES

• Acid pKa: 14.962238
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7271986
• LogD (pH = 7.4): 6.7271986
• Log P: 6.7271986
• Molar Refractivity: 128.9495 cm^3
• Polarizability: 52.75104 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false