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

• ChemBase ID: 201578
• Molecular Formular: C26H21NO4
• Molecular Mass: 411.44924
• Monoisotopic Mass: 411.14705816
• SMILES: c12c(C(=O)N(C2c2ccccc2)CCc2ccc(cc2)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccccc1)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C26H21NO4/c1-30-19-13-11-17(12-14-19)15-16-27-23(18-7-3-2-4-8-18)22-24(28)20-9-5-6-10-21(20)31-25(22)26(27)29/h2-14,23H,15-16H2,1H3
• InChIKey: YCTBWOYOWHIENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257488
• PubChem CID: 5106637

CALCULATED PROPERTIES

• Acid pKa: 12.429916
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.210576
• LogD (pH = 7.4): 4.2105722
• Log P: 4.210576
• Molar Refractivity: 118.1931 cm^3
• Polarizability: 45.155785 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds