2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-phenyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase ID: 199912
• Molecular Formular: C28H25NO5
• Molecular Mass: 455.5018
• Monoisotopic Mass: 455.17327291
• SMILES: c12c(C(=O)N(C2c2ccccc2)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)c2c(C1c1ccccc1)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C28H25NO5/c1-17-9-11-21-20(15-17)26(30)24-25(19-7-5-4-6-8-19)29(28(31)27(24)34-21)14-13-18-10-12-22(32-2)23(16-18)33-3/h4-12,15-16,25H,13-14H2,1-3H3
• InChIKey: RYFAAPIGZQAAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-phenyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC Traditional name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

Database IDs

• PubChem SID: 164255822
• PubChem CID: 3740846

CALCULATED PROPERTIES

• Acid pKa: 12.430264
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.566326
• LogD (pH = 7.4): 4.5663223
• Log P: 4.566326
• Molar Refractivity: 129.6975 cm^3
• Polarizability: 49.437515 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds