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

• ChemBase ID: 191334
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: C1(=C(C(=O)N(C1c1cc(OC)ccc1)CCCOC)O)C(=O)c1oc(cc1)C
• Canonical SMILES: COCCCN1C(c2cccc(c2)OC)C(=C(C1=O)O)C(=O)c1ccc(o1)C
• InChI: InChI=1S/C21H23NO6/c1-13-8-9-16(28-13)19(23)17-18(14-6-4-7-15(12-14)27-3)22(10-5-11-26-2)21(25)20(17)24/h4,6-9,12,18,24H,5,10-11H2,1-3H3
• InChIKey: PKCCYDCEBPADJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247244
• PubChem CID: 3147643

CALCULATED PROPERTIES

• Acid pKa: 6.4286575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3194165
• LogD (pH = 7.4): 0.35356623
• Log P: 1.367794
• Molar Refractivity: 104.0731 cm^3
• Polarizability: 39.29754 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds