(2E)-3-[4-(2H3)methoxy-3,5-dimethoxyphenyl]-2-(methoxymethyl)prop-2-enenitrile

• ChemBase ID: 179182
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1(c(c(cc(c1)/C=C(/COC)\C#N)OC)OC)OC
• Canonical SMILES: COC/C(=C/c1cc(OC)c(c(c1)OC)OC)/C#N
• InChI: InChI=1S/C14H17NO4/c1-16-9-11(8-15)5-10-6-12(17-2)14(19-4)13(7-10)18-3/h5-7H,9H2,1-4H3/b11-5+
• InChIKey: RMKSZKNEPFLURM-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(^2H₃)methoxy-3,5-dimethoxyphenyl]-2-(methoxymethyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-[4-(^2H₃)methoxy-3,5-dimethoxyphenyl]-2-(methoxymethyl)prop-2-enenitrile
• Synonyms: 3,4,5-Trimethoxy-α-(methoxymethyl)cinnamonitrile-d3; 2-(Methoxymethyl)-3-(3,4,5-trimethoxyphenyl)-2-propenenitrile-d3; α-(3,4,5-Trimethoxybenzylidene)-β-methoxypropylnitrile-d3

Database IDs

• PubChem SID: 164235092
• PubChem CID: 71752809

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6455939
• LogD (pH = 7.4): 1.6455939
• Log P: 1.6455939
• Molar Refractivity: 72.3118 cm^3
• Polarizability: 27.472757 Å^3
• Polar Surface Area: 60.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T795657

Labelled Trimethoprim intermediate.