5-(4-methoxyphenyl)-2,2-dimethyl-1H,2H,3H,4H,5H,11H-isoindolo[2,1-a]quinoline-4,11-dione

• ChemBase ID: 181854
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)OC)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)C1C=C2N(C3=C1C(=O)CC(C3)(C)C)C(=O)c1c2cccc1
• InChI: InChI=1S/C25H23NO3/c1-25(2)13-21-23(22(27)14-25)19(15-8-10-16(29-3)11-9-15)12-20-17-6-4-5-7-18(17)24(28)26(20)21/h4-12,19H,13-14H2,1-3H3
• InChIKey: ANTKUNSIYDXWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-2,2-dimethyl-1H,2H,3H,4H,5H,11H-isoindolo[2,1-a]quinoline-4,11-dione
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2,2-dimethyl-1H,3H,5H-isoindolo[2,1-a]quinoline-4,11-dione

Database IDs

• PubChem SID: 164237764
• PubChem CID: 3433826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6143217
• LogD (pH = 7.4): 3.6143217
• Log P: 3.6143217
• Molar Refractivity: 115.1307 cm^3
• Polarizability: 43.000694 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds