(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 218020
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C(=C\c1cc2c(OCCO2)cc1)/C(=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H14O4/c18-14-3-1-2-13(11-14)15(19)6-4-12-5-7-16-17(10-12)21-9-8-20-16/h1-7,10-11,18H,8-9H2/b6-4+
• InChIKey: HSQFWCRQYCGDOC-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164273930
• PubChem CID: 6215176

CALCULATED PROPERTIES

• Acid pKa: 8.893806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0997183
• LogD (pH = 7.4): 3.0862696
• Log P: 3.0998926
• Molar Refractivity: 79.8153 cm^3
• Polarizability: 30.23944 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds