2,6-bis[(1E,3E)-4-(dimethylamino)buta-1,3-dien-1-yl]-4H-pyran-4-one

• ChemBase ID: 185447
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(cc(=O)cc(o1)/C=C/C=C/N(C)C)/C=C/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C=C/c1oc(/C=C/C=C/N(C)C)cc(=O)c1)C
• InChI: InChI=1S/C17H22N2O2/c1-18(2)11-7-5-9-16-13-15(20)14-17(21-16)10-6-8-12-19(3)4/h5-14H,1-4H3/b9-5+,10-6+,11-7+,12-8+
• InChIKey: RLZQAEFMWQGNMY-HFBXSBKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(1E,3E)-4-(dimethylamino)buta-1,3-dien-1-yl]-4H-pyran-4-one
• IUPAC Traditional name: 2,6-bis[(1E,3E)-4-(dimethylamino)buta-1,3-dien-1-yl]pyran-4-one

Database IDs

• PubChem SID: 164241357
• PubChem CID: 5363008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2306392
• LogD (pH = 7.4): 0.31675512
• Log P: 1.97471
• Molar Refractivity: 94.4481 cm^3
• Polarizability: 32.907345 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds