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

• ChemBase ID: 202167
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: C1(=C(C(=O)N(C1c1cc(OC)ccc1)CCN(C)C)O)C(=O)c1oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc(c1)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1cc2c(o1)c(OC)ccc2)O
• InChI: InChI=1S/C25H26N2O6/c1-26(2)11-12-27-21(15-7-5-9-17(13-15)31-3)20(23(29)25(27)30)22(28)19-14-16-8-6-10-18(32-4)24(16)33-19/h5-10,13-14,21,29H,11-12H2,1-4H3
• InChIKey: ZSVJTIJCBLFMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258077
• PubChem CID: 4018064

CALCULATED PROPERTIES

• Acid pKa: 6.5451536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2295171
• LogD (pH = 7.4): 0.6416487
• Log P: 0.6509951
• Molar Refractivity: 123.8245 cm^3
• Polarizability: 48.358093 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds