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

• ChemBase ID: 198837
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c12c(C(=O)N(C1c1cc(c(cc1)O)OC)CCc1ccc(cc1)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(c(c1)OC)O)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C27H23NO6/c1-32-18-10-7-16(8-11-18)13-14-28-24(17-9-12-20(29)22(15-17)33-2)23-25(30)19-5-3-4-6-21(19)34-26(23)27(28)31/h3-12,15,24,29H,13-14H2,1-2H3
• InChIKey: OQQLMLVQQWKLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254747
• PubChem CID: 3429178

CALCULATED PROPERTIES

• Acid pKa: 9.917198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7493231
• LogD (pH = 7.4): 3.7480302
• Log P: 3.7493396
• Molar Refractivity: 126.6372 cm^3
• Polarizability: 48.285683 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