5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 200531
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: C1(=C(C(=O)N(C1c1c(c(OC)ccc1)OC)CCN(C)C)O)C(=O)c1oc2c(c1)cccc2OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCN(C)C)C(=O)C(=C1C(=O)c1cc2c(o1)c(OC)ccc2)O
• InChI: InChI=1S/C26H28N2O7/c1-27(2)12-13-28-21(16-9-7-11-18(33-4)25(16)34-5)20(23(30)26(28)31)22(29)19-14-15-8-6-10-17(32-3)24(15)35-19/h6-11,14,21,30H,12-13H2,1-5H3
• InChIKey: QMOXFXXAZCZGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164256441
• PubChem CID: 3801981

CALCULATED PROPERTIES

• Acid pKa: 6.475075
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3913169
• LogD (pH = 7.4): 0.4210904
• Log P: 0.4403822
• Molar Refractivity: 130.2877 cm^3
• Polarizability: 50.886368 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds