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

• ChemBase ID: 180971
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(C(=O)/C=C/c2cc3c(OCCCO3)cc2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCCO2)O
• InChI: InChI=1S/C19H18O5/c1-22-14-5-7-17(21)15(12-14)16(20)6-3-13-4-8-18-19(11-13)24-10-2-9-23-18/h3-8,11-12,21H,2,9-10H2,1H3/b6-3+
• InChIKey: QQEUWNHIZBKOLF-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236881
• PubChem CID: 5905746

CALCULATED PROPERTIES

• Acid pKa: 8.617674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6518521
• LogD (pH = 7.4): 3.6268137
• Log P: 3.652181
• Molar Refractivity: 91.1439 cm^3
• Polarizability: 34.605656 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds