1-[2-(benzyloxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one

• ChemBase ID: 83820
• Molecular Formular: C25H22O4
• Molecular Mass: 386.43978
• Monoisotopic Mass: 386.15180918
• SMILES: O1c2cc(ccc2OCCC1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H22O4/c26-22(13-11-19-12-14-24-25(17-19)28-16-6-15-27-24)21-9-4-5-10-23(21)29-18-20-7-2-1-3-8-20/h1-5,7-14,17H,6,15-16,18H2
• InChIKey: HHGJLRQHFMPWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180096
• PubChem SID: 162070937
• PubChem CID: 5709350

CALCULATED PROPERTIES

• Acid pKa: 16.449436
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0302196
• LogD (pH = 7.4): 5.0302196
• Log P: 5.0302196
• Molar Refractivity: 113.7756 cm^3
• Polarizability: 43.598312 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false