3-hydroxy-5-(4-methoxyphenyl)-1-(3-methoxypropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 198587
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(cc1)OC)C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C25H27NO6/c1-15-13-18-14-17(7-10-20(18)32-15)23(27)21-22(16-5-8-19(31-3)9-6-16)26(11-4-12-30-2)25(29)24(21)28/h5-10,14-15,22,28H,4,11-13H2,1-3H3
• InChIKey: MOZFYRFSTQSUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-methoxyphenyl)-1-(3-methoxypropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(4-methoxyphenyl)-1-(3-methoxypropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164254497
• PubChem CID: 5951596

CALCULATED PROPERTIES

• Acid pKa: 6.8494368
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3877783
• LogD (pH = 7.4): 1.7489582
• Log P: 2.4067783
• Molar Refractivity: 120.7241 cm^3
• Polarizability: 46.022133 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds