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

• ChemBase ID: 200159
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c12c(C(=O)N(C1c1cc(c(cc1)O)OC)CCc1ccc(cc1)OC)oc1c(c2=O)cc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(c(c1)OC)O)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C28H25NO6/c1-16-4-11-22-20(14-16)26(31)24-25(18-7-10-21(30)23(15-18)34-3)29(28(32)27(24)35-22)13-12-17-5-8-19(33-2)9-6-17/h4-11,14-15,25,30H,12-13H2,1-3H3
• InChIKey: CLZXUDIFUCOKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256069
• PubChem CID: 3763709

CALCULATED PROPERTIES

• Acid pKa: 9.9172
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2627444
• LogD (pH = 7.4): 4.2614517
• Log P: 4.262761
• Molar Refractivity: 131.6784 cm^3
• Polarizability: 50.048077 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds