(3E)-4-(dimethylamino)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)but-3-en-1-one

• ChemBase ID: 220486
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)C(=O)C/C=C/N(C)C
• Canonical SMILES: COc1c(C(=O)C/C=C/N(C)C)c(O)c(c2c1cco2)OC
• InChI: InChI=1S/C16H19NO5/c1-17(2)8-5-6-11(18)12-13(19)16(21-4)15-10(7-9-22-15)14(12)20-3/h5,7-9,19H,6H2,1-4H3/b8-5+
• InChIKey: WDCLLVQWSJPVPB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(dimethylamino)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)but-3-en-1-one
• IUPAC Traditional name: (3E)-4-(dimethylamino)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)but-3-en-1-one

Database IDs

• PubChem SID: 164276396
• PubChem CID: 17572291

CALCULATED PROPERTIES

• Acid pKa: 9.588697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6024096
• LogD (pH = 7.4): 1.1640046
• Log P: 1.9625192
• Molar Refractivity: 83.1857 cm^3
• Polarizability: 32.359684 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds