3,5-dimethoxy-4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 116897
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(cc(C#N)cc1OC)OC)OC(C)C
• Canonical SMILES: COc1cc(C#N)cc(c1OC(C)C)OC
• InChI: InChI=1S/C12H15NO3/c1-8(2)16-12-10(14-3)5-9(7-13)6-11(12)15-4/h5-6,8H,1-4H3
• InChIKey: GVNSCHRAFUYELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 4-isopropoxy-3,5-dimethoxybenzonitrile
• Synonyms: 4-isopropoxy-3,5-dimethoxybenzonitrile

Database IDs

• MDL Number: MFCD16631781
• PubChem SID: 162102348
• PubChem CID: 49657887

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1297112
• LogD (pH = 7.4): 2.1297112
• Log P: 2.1297112
• Molar Refractivity: 60.3366 cm^3
• Polarizability: 23.404964 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.81048

Product Information

• Purity: 95+%