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

• ChemBase ID: 80267
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2ccc(cc2O)OCOC)OCCC1
• Canonical SMILES: COCOc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H20O6/c1-23-13-26-15-5-6-16(18(22)12-15)17(21)7-3-14-4-8-19-20(11-14)25-10-2-9-24-19/h3-8,11-12,22H,2,9-10,13H2,1H3
• InChIKey: LNFDNKLJNRIIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829471
• PubChem SID: 162067387
• PubChem CID: 5708669

CALCULATED PROPERTIES

• Acid pKa: 8.060569
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7141225
• LogD (pH = 7.4): 3.6302125
• Log P: 3.7153065
• Molar Refractivity: 96.9969 cm^3
• Polarizability: 37.151245 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true