4-[(5-formyl-2-methoxyphenyl)methoxy]benzonitrile

• ChemBase ID: 25828
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(ccc(c1)C=O)OC)COc1ccc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)C#N)C=O
• InChI: InChI=1S/C16H13NO3/c1-19-16-7-4-13(10-18)8-14(16)11-20-15-5-2-12(9-17)3-6-15/h2-8,10H,11H2,1H3
• InChIKey: CPIXHAGRFHZALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-formyl-2-methoxyphenyl)methoxy]benzonitrile
• IUPAC Traditional name: 4-[(5-formyl-2-methoxyphenyl)methoxy]benzonitrile
• Synonyms: 4-[(5-Formyl-2-methoxybenzyl)oxy]benzonitrile

Database IDs

• MDL Number: MFCD01114935
• PubChem SID: 160989135
• PubChem CID: 819618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.950975
• LogD (pH = 7.4): 2.950975
• Log P: 2.950975
• Molar Refractivity: 75.9026 cm^3
• Polarizability: 28.67349 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false