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

• ChemBase ID: 192753
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: CC(COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)CCCN(C)C)C
• InChI: InChI=1S/C27H34N2O5/c1-17(2)16-34-22-12-9-20(15-18(22)3)25(31)23-24(19-7-10-21(30)11-8-19)29(27(33)26(23)32)14-6-13-28(4)5/h7-12,15,17,24,30,32H,6,13-14,16H2,1-5H3
• InChIKey: KTYRDWZFNLXDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248663
• PubChem CID: 5768395

CALCULATED PROPERTIES

• Acid pKa: 6.892991
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.68663377
• LogD (pH = 7.4): 1.8252878
• Log P: 1.8300586
• Molar Refractivity: 134.2744 cm^3
• Polarizability: 51.181164 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds