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

• ChemBase ID: 191454
• Molecular Formular: C25H22N2O5
• Molecular Mass: 430.45258
• Monoisotopic Mass: 430.15287181
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)Cc1cnccc1)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28,30H,14H2,1-2H3
• InChIKey: PQPQWUGHMPSJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247364
• PubChem CID: 5768099

CALCULATED PROPERTIES

• Acid pKa: 6.6685224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.707762
• LogD (pH = 7.4): 1.9944097
• Log P: 2.6984565
• Molar Refractivity: 120.1014 cm^3
• Polarizability: 45.462814 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds