1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192233
• Molecular Formular: C28H36N2O6
• Molecular Mass: 496.59524
• Monoisotopic Mass: 496.25733688
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(ccc1O)C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1ccc(c(c1)C)OCC(C)C)O
• InChI: InChI=1S/C28H36N2O6/c1-17(2)16-36-22-11-9-20(14-18(22)3)26(32)24-25(19-8-10-21(31)23(15-19)35-6)30(28(34)27(24)33)13-7-12-29(4)5/h8-11,14-15,17,25,31,33H,7,12-13,16H2,1-6H3
• InChIKey: BOBKWELIDPSVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248143
• PubChem CID: 5768398

CALCULATED PROPERTIES

• Acid pKa: 6.8138204
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5302753
• LogD (pH = 7.4): 1.6131355
• Log P: 1.6119002
• Molar Refractivity: 140.7376 cm^3
• Polarizability: 53.706425 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds