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

• ChemBase ID: 201821
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c12c(C(=O)N(C1c1cc(c(cc1)OC)OC)CCc1ccc(cc1)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(c(c1)OC)OC)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C28H25NO6/c1-32-19-11-8-17(9-12-19)14-15-29-25(18-10-13-22(33-2)23(16-18)34-3)24-26(30)20-6-4-5-7-21(20)35-27(24)28(29)31/h4-13,16,25H,14-15H2,1-3H3
• InChIKey: AQCOYUCAJUMQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257731
• PubChem CID: 3666989

CALCULATED PROPERTIES

• Acid pKa: 12.215275
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8952336
• LogD (pH = 7.4): 3.895227
• Log P: 3.8952336
• Molar Refractivity: 131.1195 cm^3
• Polarizability: 50.195946 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds