3-{2-[4-({4-[2-(3-oxocyclohex-1-en-1-yl)hydrazin-1-yl]phenyl}methyl)phenyl]hydrazin-1-yl}cyclohex-2-en-1-one

• ChemBase ID: 173574
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C(c1ccc(cc1)NNC1=CC(=O)CCC1)c1ccc(cc1)NNC1=CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(=C1)NNc1ccc(cc1)Cc1ccc(cc1)NNC1=CC(=O)CCC1
• InChI: InChI=1S/C25H28N4O2/c30-24-5-1-3-22(16-24)28-26-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)27-29-23-4-2-6-25(31)17-23/h7-14,16-17,26-29H,1-6,15H2
• InChIKey: UCZJWWYNTSUTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-({4-[2-(3-oxocyclohex-1-en-1-yl)hydrazin-1-yl]phenyl}methyl)phenyl]hydrazin-1-yl}cyclohex-2-en-1-one
• IUPAC Traditional name: 3-{2-[4-({4-[2-(3-oxocyclohex-1-en-1-yl)hydrazin-1-yl]phenyl}methyl)phenyl]hydrazin-1-yl}cyclohex-2-en-1-one
• Synonyms: 1,1'-(Methylenedi-4,1-phenylene)bis-(3-cyclohexenone)hydrazine

Database IDs

• CAS Number: 1216547-21-5
• PubChem SID: 164229484
• PubChem CID: 57369974

CALCULATED PROPERTIES

• Acid pKa: 18.376448
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.2079719
• LogD (pH = 7.4): 3.2243202
• Log P: 4.5907598
• Molar Refractivity: 150.115 cm^3
• Polarizability: 46.53329 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303050

An intermediate in the preparation of Ondansetron impurities.