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

• ChemBase ID: 201764
• Molecular Formular: C30H29NO5
• Molecular Mass: 483.55496
• Monoisotopic Mass: 483.20457303
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)C(C)C)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2c2ccc(cc2)C(C)C)c(=O)c2c(o3)cccc2)ccc1OC
• InChI: InChI=1S/C30H29NO5/c1-18(2)20-10-12-21(13-11-20)27-26-28(32)22-7-5-6-8-23(22)36-29(26)30(33)31(27)16-15-19-9-14-24(34-3)25(17-19)35-4/h5-14,17-18,27H,15-16H2,1-4H3
• InChIKey: APPJJSWSXOKKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257674
• PubChem CID: 3712760

CALCULATED PROPERTIES

• Acid pKa: 12.487075
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.297914
• LogD (pH = 7.4): 5.2979107
• Log P: 5.297914
• Molar Refractivity: 138.8471 cm^3
• Polarizability: 53.11948 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds