3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 83553
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: N(c1ccc(cc1)/C=C/C(=O)c1ccccc1O)(C)C
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H17NO2/c1-18(2)14-10-7-13(8-11-14)9-12-17(20)15-5-3-4-6-16(15)19/h3-12,19H,1-2H3
• InChIKey: NSBRMLGDDBWATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: (2E)-2-{-3-[4-(Dimethylamino)phenyl]prop-2-enoyl}phenol; (2E)-3-[4-(Dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one

Database IDs

• CAS Number: 65786-13-2
• MDL Number: MFCD00102441
• PubChem SID: 162070670
• PubChem CID: 5331296

CALCULATED PROPERTIES

• Acid pKa: 8.194611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2760243
• LogD (pH = 7.4): 4.2797422
• Log P: 4.344804
• Molar Refractivity: 83.2865 cm^3
• Polarizability: 30.771982 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180°C

Safety Information

• Storage Warning: Irritant