2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-1-phenyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase ID: 200103
• Molecular Formular: C28H25NO4
• Molecular Mass: 439.5024
• Monoisotopic Mass: 439.17835829
• SMILES: c12c(C(=O)N(C2c2ccccc2)CCc2ccc(cc2)OC)oc2c(c1=O)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2ccccc2)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C28H25NO4/c1-17-15-22-23(16-18(17)2)33-27-24(26(22)30)25(20-7-5-4-6-8-20)29(28(27)31)14-13-19-9-11-21(32-3)12-10-19/h4-12,15-16,25H,13-14H2,1-3H3
• InChIKey: FKWXZHXWPHYBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-1-phenyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

Database IDs

• PubChem SID: 164256013
• PubChem CID: 4350169

CALCULATED PROPERTIES

• Acid pKa: 12.442594
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2374187
• LogD (pH = 7.4): 5.237415
• Log P: 5.237419
• Molar Refractivity: 128.2755 cm^3
• Polarizability: 48.68566 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds