(2E)-1-[4-(benzyloxy)phenyl]-3-(dimethylamino)-2-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 116171
• Molecular Formular: C23H22N2O2
• Molecular Mass: 358.43298
• Monoisotopic Mass: 358.16812795
• SMILES: C(=C\N(C)C)(/C(=O)c1ccc(OCc2ccccc2)cc1)\c1ccncc1
• Canonical SMILES: CN(/C=C(/C(=O)c1ccc(cc1)OCc1ccccc1)\c1ccncc1)C
• InChI: InChI=1S/C23H22N2O2/c1-25(2)16-22(19-12-14-24-15-13-19)23(26)20-8-10-21(11-9-20)27-17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3/b22-16+
• InChIKey: GIUSHALTNVVAIW-CJLVFECKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(benzyloxy)phenyl]-3-(dimethylamino)-2-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(benzyloxy)phenyl]-3-(dimethylamino)-2-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: (2E)-1-[4-(benzyloxy)phenyl]-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one

Database IDs

• PubChem SID: 162107072
• PubChem CID: 71300270

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6439419
• LogD (pH = 7.4): 3.8883023
• Log P: 3.8924384
• Molar Refractivity: 108.184 cm^3
• Polarizability: 41.376324 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.952

Product Information

• Purity: 95+%