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

• ChemBase ID: 200391
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c(C(=O)N(C2c2ccccc2)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2c2ccccc2)c(=O)c2c(o3)cccc2)ccc1OC
• InChI: InChI=1S/C27H23NO5/c1-31-21-13-12-17(16-22(21)32-2)14-15-28-24(18-8-4-3-5-9-18)23-25(29)19-10-6-7-11-20(19)33-26(23)27(28)30/h3-13,16,24H,14-15H2,1-2H3
• InChIKey: BZVZHZILSHERFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256301
• PubChem CID: 3631030

CALCULATED PROPERTIES

• Acid pKa: 12.429916
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0529046
• LogD (pH = 7.4): 4.052901
• Log P: 4.052905
• Molar Refractivity: 124.6563 cm^3
• Polarizability: 47.673725 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds