3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyethyl)-4-(4-methoxybenzoyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 190387
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCO)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: OCCN1C(c2ccc(c(c2)OC)O)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO7/c1-28-14-6-3-12(4-7-14)19(25)17-18(22(9-10-23)21(27)20(17)26)13-5-8-15(24)16(11-13)29-2/h3-8,11,18,23-24,26H,9-10H2,1-2H3
• InChIKey: GLTLTILRFDZYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246297
• PubChem CID: 16397516

CALCULATED PROPERTIES

• Acid pKa: 6.6058693
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.9109036
• LogD (pH = 7.4): 0.084522404
• Log P: 0.9436633
• Molar Refractivity: 105.36 cm^3
• Polarizability: 40.043785 Å^3
• Polar Surface Area: 116.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds