3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 95982
• Molecular Formular: C17H13FO4
• Molecular Mass: 300.2811232
• Monoisotopic Mass: 300.07978712
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1cc(ccc1O)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H13FO4/c18-12-3-5-15(20)13(10-12)14(19)4-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2
• InChIKey: OHWZIIALEMARKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00101642
• PubChem SID: 162082631
• PubChem CID: 5709295

CALCULATED PROPERTIES

• Acid pKa: 7.9224253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8909674
• LogD (pH = 7.4): 3.779475
• Log P: 3.8925943
• Molar Refractivity: 80.0317 cm^3
• Polarizability: 29.932686 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true