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

• ChemBase ID: 199635
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)CCN(C)C)O)C(=O)c1oc2c(c1)cccc2OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1cc2c(o1)c(OC)ccc2)O)OC
• InChI: InChI=1S/C26H28N2O7/c1-27(2)11-12-28-22(17-14-16(32-3)9-10-18(17)33-4)21(24(30)26(28)31)23(29)20-13-15-7-6-8-19(34-5)25(15)35-20/h6-10,13-14,22,30H,11-12H2,1-5H3
• InChIKey: RNIKNWMWTTVFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255545
• PubChem CID: 4366511

CALCULATED PROPERTIES

• Acid pKa: 6.4653516
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.39193726
• LogD (pH = 7.4): 0.4123407
• Log P: 0.4329204
• Molar Refractivity: 130.2877 cm^3
• Polarizability: 50.88395 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