methyl 4-{2-[2-(4-methoxyphenyl)ethyl]-7-methyl-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate

• ChemBase ID: 201668
• Molecular Formular: C29H25NO6
• Molecular Mass: 483.5119
• Monoisotopic Mass: 483.16818753
• SMILES: c12c(C(=O)N(C2c2ccc(C(=O)OC)cc2)CCc2ccc(cc2)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)C(=O)OC)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C29H25NO6/c1-17-4-13-23-22(16-17)26(31)24-25(19-7-9-20(10-8-19)29(33)35-3)30(28(32)27(24)36-23)15-14-18-5-11-21(34-2)12-6-18/h4-13,16,25H,14-15H2,1-3H3
• InChIKey: PKVPDLCOZFTHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[2-(4-methoxyphenyl)ethyl]-7-methyl-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{2-[2-(4-methoxyphenyl)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl}benzoate

Database IDs

• PubChem SID: 164257578
• PubChem CID: 3391805

CALCULATED PROPERTIES

• Acid pKa: 12.027252
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.727474
• LogD (pH = 7.4): 4.727464
• Log P: 4.7274747
• Molar Refractivity: 135.2596 cm^3
• Polarizability: 51.342747 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds