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

• ChemBase ID: 198763
• Molecular Formular: C31H31NO5
• Molecular Mass: 497.58154
• Monoisotopic Mass: 497.2202231
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)C(C)C)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)c2c(C1c1ccc(cc1)C(C)C)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C31H31NO5/c1-18(2)21-8-10-22(11-9-21)28-27-29(33)23-16-19(3)6-12-24(23)37-30(27)31(34)32(28)15-14-20-7-13-25(35-4)26(17-20)36-5/h6-13,16-18,28H,14-15H2,1-5H3
• InChIKey: ZSAPQPDRXWWFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254673
• PubChem CID: 3428912

CALCULATED PROPERTIES

• Acid pKa: 12.487423
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8113356
• LogD (pH = 7.4): 5.8113317
• Log P: 5.8113356
• Molar Refractivity: 143.8883 cm^3
• Polarizability: 54.88379 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds