1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192820
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)CCCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)CCCN(C)C
• InChI: InChI=1S/C24H28N2O5/c1-15-14-17(8-11-19(15)31-4)22(28)20-21(16-6-9-18(27)10-7-16)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,27,29H,5,12-13H2,1-4H3
• InChIKey: SSSAQSDWIMAWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248730
• PubChem CID: 5941949

CALCULATED PROPERTIES

• Acid pKa: 6.944947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.55886054
• LogD (pH = 7.4): 0.61650205
• Log P: 0.6304288
• Molar Refractivity: 120.5302 cm^3
• Polarizability: 45.661076 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds