4-[(1E)-({[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}imino)methyl]phenol

• ChemBase ID: 181387
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(cc(c(cc1)OC)OC)C1(C/N=C/c2ccc(cc2)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)C/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C21H25NO4/c1-24-19-8-5-17(13-20(19)25-2)21(9-11-26-12-10-21)15-22-14-16-3-6-18(23)7-4-16/h3-8,13-14,23H,9-12,15H2,1-2H3/b22-14+
• InChIKey: UUTRDSKWQOIDLJ-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-({[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}imino)methyl]phenol
• IUPAC Traditional name: 4-[(1E)-({[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}imino)methyl]phenol

Database IDs

• PubChem SID: 164237297
• PubChem CID: 5440119

CALCULATED PROPERTIES

• Acid pKa: 9.2320795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.086715
• LogD (pH = 7.4): 3.16318
• Log P: 3.2367694
• Molar Refractivity: 102.2897 cm^3
• Polarizability: 39.052376 Å^3
• Polar Surface Area: 60.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds