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

• ChemBase ID: 80066
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: O1c2cc(ccc2OCCC1)/C=C/C(=O)c1cc(ccc1O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCCO2)O
• InChI: InChI=1S/C19H18O4/c1-13-3-6-16(20)15(11-13)17(21)7-4-14-5-8-18-19(12-14)23-10-2-9-22-18/h3-8,11-12,20H,2,9-10H2,1H3
• InChIKey: SVROXXYUUPPUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276148
• PubChem SID: 162067186
• PubChem CID: 5708658

CALCULATED PROPERTIES

• Acid pKa: 8.546648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3228865
• LogD (pH = 7.4): 4.293555
• Log P: 4.3232737
• Molar Refractivity: 89.7219 cm^3
• Polarizability: 33.846264 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true