3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191952
• Molecular Formular: C25H29NO8
• Molecular Mass: 471.49966
• Monoisotopic Mass: 471.18931689
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(c2cc(OC)c(c(c2)OC)OC)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO8/c1-30-12-6-11-26-21(16-13-18(32-3)24(34-5)19(14-16)33-4)20(23(28)25(26)29)22(27)15-7-9-17(31-2)10-8-15/h7-10,13-14,21,28H,6,11-12H2,1-5H3
• InChIKey: JARSTTBTVULVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247862
• PubChem CID: 5884009

CALCULATED PROPERTIES

• Acid pKa: 6.6791024
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.607135
• LogD (pH = 7.4): 0.839142
• Log P: 1.6349723
• Molar Refractivity: 125.9221 cm^3
• Polarizability: 48.224705 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds