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

• ChemBase ID: 192057
• Molecular Formular: C29H38N2O7
• Molecular Mass: 526.62122
• Monoisotopic Mass: 526.26790157
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1ccc(c(c1)C)OCC(C)C)O
• InChI: InChI=1S/C29H38N2O7/c1-17(2)16-38-21-10-9-19(13-18(21)3)26(32)24-25(31(12-11-30(4)5)29(34)27(24)33)20-14-22(35-6)28(37-8)23(15-20)36-7/h9-10,13-15,17,25,33H,11-12,16H2,1-8H3
• InChIKey: OWLVOPJMTAHNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247967
• PubChem CID: 5937115

CALCULATED PROPERTIES

• Acid pKa: 6.702213
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.14109
• LogD (pH = 7.4): 2.1440723
• Log P: 2.126631
• Molar Refractivity: 146.8177 cm^3
• Polarizability: 56.307377 Å^3
• Polar Surface Area: 97.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds