methyl 4-[4-hydroxy-1-(3-methoxypropyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]benzoate

• ChemBase ID: 199251
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: C1(=C(C(=O)N(C1c1ccc(C(=O)OC)cc1)CCCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCCN1C(c2ccc(cc2)C(=O)OC)C(=C(C1=O)O)C(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C26H27NO7/c1-15-13-19-14-18(9-10-20(19)34-15)23(28)21-22(16-5-7-17(8-6-16)26(31)33-3)27(11-4-12-32-2)25(30)24(21)29/h5-10,14-15,22,29H,4,11-13H2,1-3H3
• InChIKey: FJEJRTYTDBZEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-hydroxy-1-(3-methoxypropyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-hydroxy-1-(3-methoxypropyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-oxo-2H-pyrrol-2-yl]benzoate

Database IDs

• PubChem SID: 164255161
• PubChem CID: 5902564

CALCULATED PROPERTIES

• Acid pKa: 6.6517296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5383387
• LogD (pH = 7.4): 1.7490263
• Log P: 2.5679266
• Molar Refractivity: 126.2862 cm^3
• Polarizability: 47.94578 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds