2-[(1E)-{[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]imino}methyl]phenol

• ChemBase ID: 186893
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C1(C(c2ccc(cc2)OC)CC/N=C/c2c(O)cccc2)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C1CCOC(C1)(C)C)CC/N=C/c1ccccc1O
• InChI: InChI=1S/C24H31NO3/c1-24(2)16-19(13-15-28-24)22(18-8-10-21(27-3)11-9-18)12-14-25-17-20-6-4-5-7-23(20)26/h4-11,17,19,22,26H,12-16H2,1-3H3/b25-17+
• InChIKey: MFJRMYNIXYXNOJ-KOEQRZSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-{[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]imino}methyl]phenol
• IUPAC Traditional name: 2-[(1E)-{[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]imino}methyl]phenol

Database IDs

• PubChem SID: 164242803
• PubChem CID: 6530866

CALCULATED PROPERTIES

• Acid pKa: 8.895533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.562754
• LogD (pH = 7.4): 4.7097096
• Log P: 4.8117943
• Molar Refractivity: 114.313 cm^3
• Polarizability: 43.91453 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds