5,5-dimethyl-2-phenyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

• ChemBase ID: 189117
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: N1(C(=O)C2C(C1=O)CC1=C(C2)CCCC1(C)C)c1ccccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)C2C1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C20H23NO2/c1-20(2)10-6-7-13-11-15-16(12-17(13)20)19(23)21(18(15)22)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3
• InChIKey: HUIBWWOGCNJTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-phenyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2-phenyl-3aH,4H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

Database IDs

• PubChem SID: 164245027
• PubChem CID: 649533

CALCULATED PROPERTIES

• Acid pKa: 16.559565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5368254
• LogD (pH = 7.4): 3.5368254
• Log P: 3.5368254
• Molar Refractivity: 89.6086 cm^3
• Polarizability: 34.94736 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds