3-[2-(4-chlorophenoxy)phenyl]-4-hydroxy-1-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 164486
• Molecular Formular: C17H14ClNO3
• Molecular Mass: 315.75096
• Monoisotopic Mass: 315.06622099
• SMILES: c1cccc(c1C1=C(CN(C1=O)C)O)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccccc1C1=C(O)CN(C1=O)C
• InChI: InChI=1S/C17H14ClNO3/c1-19-10-14(20)16(17(19)21)13-4-2-3-5-15(13)22-12-8-6-11(18)7-9-12/h2-9,20H,10H2,1H3
• InChIKey: KVJWENUOONPUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenoxy)phenyl]-4-hydroxy-1-methyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-[2-(4-chlorophenoxy)phenyl]-4-hydroxy-1-methyl-5H-pyrrol-2-one
• Synonyms: 3-[2-(4-Chlorophenoxy)phenyl]-1,5-dihydro-4-hydroxy-1-methyl-2H-pyrrol-2-one

Database IDs

• CAS Number: 934996-78-8
• PubChem SID: 162258621
• PubChem CID: 54692895

CALCULATED PROPERTIES

• Acid pKa: 6.787141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.877463
• LogD (pH = 7.4): 2.192215
• Log P: 2.8993704
• Molar Refractivity: 85.4839 cm^3
• Polarizability: 32.651707 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C374945

Asenapine intermediate.

REFERENCES

• Vader, J., et al.: J. Labelled Comp. Radiopharm., 34, 845 (1994)