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

• ChemBase ID: 191270
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCCOC)O)C(=O)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1cc(OC)c(c(c1)OC)OC)C(=O)c1ccccc1)O
• InChI: InChI=1S/C24H27NO7/c1-29-12-8-11-25-20(16-13-17(30-2)23(32-4)18(14-16)31-3)19(22(27)24(25)28)21(26)15-9-6-5-7-10-15/h5-7,9-10,13-14,20,27H,8,11-12H2,1-4H3
• InChIKey: GVIHYASZDZELRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247180
• PubChem CID: 5767997

CALCULATED PROPERTIES

• Acid pKa: 6.753475
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.769071
• LogD (pH = 7.4): 1.0583094
• Log P: 1.7926435
• Molar Refractivity: 119.4589 cm^3
• Polarizability: 45.686443 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds