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

• ChemBase ID: 198405
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)OC)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2ccc(c(c2)OC)OC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C29H27NO6/c1-17-5-11-22-21(15-17)27(31)25-26(19-7-9-20(33-2)10-8-19)30(29(32)28(25)36-22)14-13-18-6-12-23(34-3)24(16-18)35-4/h5-12,15-16,26H,13-14H2,1-4H3
• InChIKey: HGXWQNJVSWEBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254315
• PubChem CID: 3719962

CALCULATED PROPERTIES

• Acid pKa: 12.381185
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.408655
• LogD (pH = 7.4): 4.4086504
• Log P: 4.408655
• Molar Refractivity: 136.1607 cm^3
• Polarizability: 51.95874 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