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

• ChemBase ID: 83817
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1cc(ccc1O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C18H16O4/c1-12-2-5-15(19)14(10-12)16(20)6-3-13-4-7-17-18(11-13)22-9-8-21-17/h2-7,10-11,19H,8-9H2,1H3
• InChIKey: JTRSQAFGGRNZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180091
• PubChem SID: 162070934
• PubChem CID: 5709345

CALCULATED PROPERTIES

• Acid pKa: 8.546648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2629266
• LogD (pH = 7.4): 4.233595
• Log P: 4.263314
• Molar Refractivity: 84.8565 cm^3
• Polarizability: 32.0048 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true