3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 83569
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: O1c2cc(ccc2OCCC1)/C=C/C(=O)c1ccccc1O
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H16O4/c19-15-5-2-1-4-14(15)16(20)8-6-13-7-9-17-18(12-13)22-11-3-10-21-17/h1-2,4-9,12,19H,3,10-11H2
• InChIKey: CZBXCNIZJYDXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00101638
• PubChem SID: 162070686
• PubChem CID: 5709244

CALCULATED PROPERTIES

• Acid pKa: 8.194441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8089817
• LogD (pH = 7.4): 3.7456944
• Log P: 3.8098524
• Molar Refractivity: 84.6807 cm^3
• Polarizability: 32.08248 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true