3-hydroxy-1-(2-methoxyethyl)-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: 199496
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)C(C)C)CCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(cc1)C(C)C)C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C26H29NO5/c1-15(2)17-5-7-18(8-6-17)23-22(25(29)26(30)27(23)11-12-31-4)24(28)19-9-10-21-20(14-19)13-16(3)32-21/h5-10,14-16,23,29H,11-13H2,1-4H3
• InChIKey: BJRIOQOUSUEXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255406
• PubChem CID: 5960069

CALCULATED PROPERTIES

• Acid pKa: 7.0134487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7363873
• LogD (pH = 7.4): 3.2138467
• Log P: 3.749499
• Molar Refractivity: 123.5863 cm^3
• Polarizability: 47.093433 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds