3-{2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}-2H-chromen-2-one

• ChemBase ID: 193962
• Molecular Formular: C24H19NO2
• Molecular Mass: 353.41316
• Monoisotopic Mass: 353.14157885
• SMILES: c1(C2=NC(Cc3c2ccc2c3cccc2)(C)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C1=NC(C)(C)Cc2c1ccc1c2cccc1
• InChI: InChI=1S/C24H19NO2/c1-24(2)14-20-17-9-5-3-7-15(17)11-12-18(20)22(25-24)19-13-16-8-4-6-10-21(16)27-23(19)26/h3-13H,14H2,1-2H3
• InChIKey: HOPYKEDKCXFOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl}chromen-2-one

Database IDs

• PubChem SID: 164249872
• PubChem CID: 1531666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0547705
• LogD (pH = 7.4): 5.087266
• Log P: 5.087696
• Molar Refractivity: 107.2106 cm^3
• Polarizability: 41.982403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds