(1E,4E)-1-(dimethylamino)-5-(3-methoxyphenyl)penta-1,4-dien-3-one

• ChemBase ID: 39738
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(=C\N(C)C)/C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)/C=C/N(C)C
• InChI: InChI=1S/C14H17NO2/c1-15(2)10-9-13(16)8-7-12-5-4-6-14(11-12)17-3/h4-11H,1-3H3/b8-7+,10-9+
• InChIKey: NHZXROTVMVZZBR-XBLVEGMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1-(dimethylamino)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1-(dimethylamino)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
• Synonyms: 1-(Dimethylamino)-5-(3-methoxyphenyl)-1,4-pentadien-3-one

Database IDs

• MDL Number: MFCD08056608
• PubChem SID: 161003045
• PubChem CID: 18525972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6343901
• LogD (pH = 7.4): 2.6035488
• Log P: 2.6523685
• Molar Refractivity: 71.4264 cm^3
• Polarizability: 26.539839 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 53 °C; 50-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%