3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192063
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)Cc1cnccc1)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)O)Cc1cccnc1
• InChI: InChI=1S/C26H24N2O6/c1-15-11-18(33-2)7-8-19(15)24(30)22-23(17-6-9-20(29)21(12-17)34-3)28(26(32)25(22)31)14-16-5-4-10-27-13-16/h4-13,23,29,31H,14H2,1-3H3
• InChIKey: MFHALLAIWODLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247973
• PubChem CID: 5768102

CALCULATED PROPERTIES

• Acid pKa: 6.6041355
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.54545
• LogD (pH = 7.4): 1.7826812
• Log P: 2.5282278
• Molar Refractivity: 126.5646 cm^3
• Polarizability: 47.994244 Å^3
• Polar Surface Area: 109.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds