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

• ChemBase ID: 182033
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(c(cc(cc1)C)O)C(=O)/C=C/c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H18O4/c1-13-3-6-15(17(21)11-13)16(20)7-4-14-5-8-18-19(12-14)23-10-2-9-22-18/h3-8,11-12,21H,2,9-10H2,1H3/b7-4+
• InChIKey: BPFPEYVFNYXCDM-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237943
• PubChem CID: 5816230

CALCULATED PROPERTIES

• Acid pKa: 8.294837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3225827
• LogD (pH = 7.4): 4.271586
• Log P: 4.3232737
• Molar Refractivity: 89.7219 cm^3
• Polarizability: 33.84683 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds