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

• ChemBase ID: 200763
• Molecular Formular: C29H27NO4
• Molecular Mass: 453.52898
• Monoisotopic Mass: 453.19400835
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)C(C)C)CCc2ccc(cc2)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)C(C)C)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C29H27NO4/c1-18(2)20-10-12-21(13-11-20)26-25-27(31)23-6-4-5-7-24(23)34-28(25)29(32)30(26)17-16-19-8-14-22(33-3)15-9-19/h4-15,18,26H,16-17H2,1-3H3
• InChIKey: KCGISVWCWMDRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256673
• PubChem CID: 3456930

CALCULATED PROPERTIES

• Acid pKa: 12.487075
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4555855
• LogD (pH = 7.4): 5.4555817
• Log P: 5.4555855
• Molar Refractivity: 132.3839 cm^3
• Polarizability: 50.605274 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds