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

• ChemBase ID: 199094
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)O)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(c2ccc(cc2)O)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C29H27NO6/c1-16-13-21-23(14-17(16)2)36-28-25(27(21)32)26(19-6-8-20(31)9-7-19)30(29(28)33)12-11-18-5-10-22(34-3)24(15-18)35-4/h5-10,13-15,26,31H,11-12H2,1-4H3
• InChIKey: DJULLFQZYKJQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255004
• PubChem CID: 3796537

CALCULATED PROPERTIES

• Acid pKa: 9.47977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.776137
• LogD (pH = 7.4): 4.772604
• Log P: 4.776182
• Molar Refractivity: 136.7196 cm^3
• Polarizability: 51.811134 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