6,8-di-tert-butyl-3-phenyl-2H-chromen-2-one

• ChemBase ID: 90262
• Molecular Formular: C23H26O2
• Molecular Mass: 334.45134
• Monoisotopic Mass: 334.19328007
• SMILES: o1c2c(cc(cc2cc(c1=O)c1ccccc1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=c1oc2c(cc1c1ccccc1)cc(cc2C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C23H26O2/c1-22(2,3)17-12-16-13-18(15-10-8-7-9-11-15)21(24)25-20(16)19(14-17)23(4,5)6/h7-14H,1-6H3
• InChIKey: COTMKLHVBITMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-di-tert-butyl-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6,8-di-tert-butyl-3-phenylchromen-2-one
• Synonyms: 6,8-Bis(tert-butyl)-3-phenyl-2H-chromen-2-one; 6,8-Bis(tert-butyl)-3-phenylcoumarin

Database IDs

• PubChem SID: 162104736
• PubChem CID: 26967072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.54156
• LogD (pH = 7.4): 6.54156
• Log P: 6.54156
• Molar Refractivity: 103.3325 cm^3
• Polarizability: 39.978413 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false