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

• ChemBase ID: 198678
• Molecular Formular: C29H35NO6
• Molecular Mass: 493.5913
• Monoisotopic Mass: 493.24643785
• SMILES: C1(=C(C(=O)N(C1c1cc(OCCC(C)C)ccc1)CCCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCCN1C(c2cccc(c2)OCCC(C)C)C(=C(C1=O)O)C(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C29H35NO6/c1-18(2)11-14-35-23-8-5-7-20(17-23)26-25(28(32)29(33)30(26)12-6-13-34-4)27(31)21-9-10-24-22(16-21)15-19(3)36-24/h5,7-10,16-19,26,32H,6,11-15H2,1-4H3
• InChIKey: NJWDPXGKZGGISW-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-[3-(3-methylbutoxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-1-(3-methoxypropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-[3-(3-methylbutoxy)phenyl]-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164254588
• PubChem CID: 5927382

CALCULATED PROPERTIES

• Acid pKa: 6.8386583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9982295
• LogD (pH = 7.4): 3.351454
• Log P: 4.0176964
• Molar Refractivity: 139.1463 cm^3
• Polarizability: 53.3755 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds