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

• ChemBase ID: 198848
• Molecular Formular: C28H23NO6
• Molecular Mass: 469.48532
• Monoisotopic Mass: 469.15253746
• SMILES: c12c(C(=O)N(C2c2ccc(C(=O)OC)cc2)CCc2ccc(cc2)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)C(=O)OC)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C28H23NO6/c1-33-20-13-7-17(8-14-20)15-16-29-24(18-9-11-19(12-10-18)28(32)34-2)23-25(30)21-5-3-4-6-22(21)35-26(23)27(29)31/h3-14,24H,15-16H2,1-2H3
• InChIKey: FEFHHZNUZXOYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254758
• PubChem CID: 3831338

CALCULATED PROPERTIES

• Acid pKa: 12.026904
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.214053
• LogD (pH = 7.4): 4.214043
• Log P: 4.214053
• Molar Refractivity: 130.2184 cm^3
• Polarizability: 49.580227 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