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

• ChemBase ID: 184699
• Molecular Formular: C26H24O5
• Molecular Mass: 416.46576
• Monoisotopic Mass: 416.16237387
• SMILES: c1(c(cc(cc1)OC)OCc1ccccc1)C(=O)/C=C/c1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)OCc1ccccc1)C(=O)/C=C/c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C26H24O5/c1-28-21-10-11-22(25(17-21)31-18-20-6-3-2-4-7-20)23(27)12-8-19-9-13-24-26(16-19)30-15-5-14-29-24/h2-4,6-13,16-17H,5,14-15,18H2,1H3/b12-8+
• InChIKey: VJLHVRRFIKSNLW-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240609
• PubChem CID: 5935759

CALCULATED PROPERTIES

• Acid pKa: 16.633654
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.872548
• LogD (pH = 7.4): 4.872548
• Log P: 4.872548
• Molar Refractivity: 120.2388 cm^3
• Polarizability: 46.105824 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds