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

• ChemBase ID: 192091
• Molecular Formular: C29H37NO8
• Molecular Mass: 527.60598
• Monoisotopic Mass: 527.25191715
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCCOC)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1cc(OC)c(c(c1)OC)OC)C(=O)c1ccc(c(c1)C)OCC(C)C)O
• InChI: InChI=1S/C29H37NO8/c1-17(2)16-38-21-10-9-19(13-18(21)3)26(31)24-25(30(11-8-12-34-4)29(33)27(24)32)20-14-22(35-5)28(37-7)23(15-20)36-6/h9-10,13-15,17,25,32H,8,11-12,16H2,1-7H3
• InChIKey: RUDXPPCLTHBFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248001
• PubChem CID: 5884160

CALCULATED PROPERTIES

• Acid pKa: 6.6929564
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.365707
• LogD (pH = 7.4): 2.608456
• Log P: 3.3926969
• Molar Refractivity: 144.7075 cm^3
• Polarizability: 55.489956 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds