methyl 2-{2-[(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-5-methoxyphenoxy}acetate

• ChemBase ID: 181014
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(cc(cc1)OC)OCC(=O)OC)C(=O)/C=C/c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1cc(OC)ccc1C(=O)/C=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20O7/c1-24-15-5-6-16(19(12-15)28-13-21(23)25-2)17(22)7-3-14-4-8-18-20(11-14)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3/b7-3+
• InChIKey: LLBYVGWMMRMNGH-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-5-methoxyphenoxy}acetate
• IUPAC Traditional name: methyl 2-{2-[(2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-5-methoxyphenoxy}acetate

Database IDs

• PubChem SID: 164236924
• PubChem CID: 5789526

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.623117
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7119927
• LogD (pH = 7.4): 2.7119927
• Log P: 2.7119927
• Molar Refractivity: 101.6145 cm^3
• Polarizability: 39.160736 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds