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

• ChemBase ID: 191487
• Molecular Formular: C20H21NO7
• Molecular Mass: 387.38324
• Monoisotopic Mass: 387.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCOC)O)C(=O)c1oc(cc1)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccc(o1)C)O
• InChI: InChI=1S/C20H21NO7/c1-11-4-7-14(28-11)18(23)16-17(12-5-6-13(22)15(10-12)27-3)21(8-9-26-2)20(25)19(16)24/h4-7,10,17,22,24H,8-9H2,1-3H3
• InChIKey: ZZHVGVYBXFDUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247397
• PubChem CID: 2919466

CALCULATED PROPERTIES

• Acid pKa: 6.2476616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93284905
• LogD (pH = 7.4): -0.17700782
• Log P: 1.004269
• Molar Refractivity: 101.1886 cm^3
• Polarizability: 38.113075 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds