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

• ChemBase ID: 191964
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccc(c(c1)C)OC)O
• InChI: InChI=1S/C24H27NO7/c1-14-12-16(7-9-18(14)31-3)22(27)20-21(15-6-8-17(26)19(13-15)32-4)25(10-5-11-30-2)24(29)23(20)28/h6-9,12-13,21,26,28H,5,10-11H2,1-4H3
• InChIKey: DQSOCQBWWJTFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247874
• PubChem CID: 5768320

CALCULATED PROPERTIES

• Acid pKa: 6.7670913
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1373062
• LogD (pH = 7.4): 1.4358554
• Log P: 2.1601708
• Molar Refractivity: 120.0178 cm^3
• Polarizability: 45.540195 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds