2-[(E)-N-(4-methoxyphenyl)carboximidoyl]phenol

• ChemBase ID: 122877
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: N(=C\c1c(O)cccc1)/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/N=C/c1ccccc1O
• InChI: InChI=1S/C14H13NO2/c1-17-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16/h2-10,16H,1H3/b15-10+
• InChIKey: CLPLWYCYULVJFH-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-N-(4-methoxyphenyl)carboximidoyl]phenol
• IUPAC Traditional name: 2-[(E)-N-(4-methoxyphenyl)carboximidoyl]phenol
• Synonyms: (E)-2-(((4-methoxyphenyl)imino)methyl)phenol

Database IDs

• PubChem SID: 162217230
• PubChem CID: 5324426

CALCULATED PROPERTIES

• Acid pKa: 8.833463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3856556
• LogD (pH = 7.4): 3.3706493
• Log P: 3.38627
• Molar Refractivity: 69.8317 cm^3
• Polarizability: 25.586447 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true