3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191989
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C23H25NO7/c1-29-12-4-11-24-20(15-7-10-17(25)18(13-15)31-3)19(22(27)23(24)28)21(26)14-5-8-16(30-2)9-6-14/h5-10,13,20,25,27H,4,11-12H2,1-3H3
• InChIKey: DAMPZXMEIMPCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247899
• PubChem CID: 5742457

CALCULATED PROPERTIES

• Acid pKa: 6.708196
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6206621
• LogD (pH = 7.4): 0.8741217
• Log P: 1.6467495
• Molar Refractivity: 114.9766 cm^3
• Polarizability: 43.779705 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds