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

• ChemBase ID: 198970
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c12c(C(=O)N(C1c1cc(O)ccc1)CCc1cc(c(cc1)OC)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2c2cccc(c2)O)c(=O)c2c(o3)cccc2)ccc1OC
• InChI: InChI=1S/C27H23NO6/c1-32-21-11-10-16(14-22(21)33-2)12-13-28-24(17-6-5-7-18(29)15-17)23-25(30)19-8-3-4-9-20(19)34-26(23)27(28)31/h3-11,14-15,24,29H,12-13H2,1-2H3
• InChIKey: FRHXTZLPBVCQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254880
• PubChem CID: 3704022

CALCULATED PROPERTIES

• Acid pKa: 9.38732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7492836
• LogD (pH = 7.4): 3.7449172
• Log P: 3.7493396
• Molar Refractivity: 126.6372 cm^3
• Polarizability: 48.285732 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