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

• ChemBase ID: 199072
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(C(=O)N(C1c1cc(O)ccc1)CCc1cc(c(cc1)OC)OC)oc1c(c2=O)cc(c(c1)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(c2cccc(c2)O)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C29H27NO6/c1-16-12-21-23(13-17(16)2)36-28-25(27(21)32)26(19-6-5-7-20(31)15-19)30(29(28)33)11-10-18-8-9-22(34-3)24(14-18)35-4/h5-9,12-15,26,31H,10-11H2,1-4H3
• InChIKey: GPLMRQXAAVTWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254982
• PubChem CID: 4564221

CALCULATED PROPERTIES

• Acid pKa: 9.387337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7761264
• LogD (pH = 7.4): 4.77176
• Log P: 4.776182
• Molar Refractivity: 136.7196 cm^3
• Polarizability: 51.811172 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