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

• ChemBase ID: 199188
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)O)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2c2ccc(cc2)O)c(=O)c2c(o3)cccc2)ccc1OC
• InChI: InChI=1S/C27H23NO6/c1-32-21-12-7-16(15-22(21)33-2)13-14-28-24(17-8-10-18(29)11-9-17)23-25(30)19-5-3-4-6-20(19)34-26(23)27(28)31/h3-12,15,24,29H,13-14H2,1-2H3
• InChIKey: DTMSEZQLPZFLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255098
• PubChem CID: 4362080

CALCULATED PROPERTIES

• Acid pKa: 9.479754
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7492943
• LogD (pH = 7.4): 3.7457612
• Log P: 3.7493396
• Molar Refractivity: 126.6372 cm^3
• Polarizability: 48.285694 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