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

• ChemBase ID: 198621
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)C(C)C)CCCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(cc1)C(C)C)C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C27H31NO5/c1-16(2)18-6-8-19(9-7-18)24-23(26(30)27(31)28(24)12-5-13-32-4)25(29)20-10-11-22-21(15-20)14-17(3)33-22/h6-11,15-17,24,30H,5,12-14H2,1-4H3
• InChIKey: PZAUADAGQRXCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254531
• PubChem CID: 5887389

CALCULATED PROPERTIES

• Acid pKa: 7.055562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7975411
• LogD (pH = 7.4): 3.303204
• Log P: 3.8094587
• Molar Refractivity: 128.4517 cm^3
• Polarizability: 48.933533 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds