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

• ChemBase ID: 186957
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: c1(C(C2CC(OCC2)(C)C)CC/N=C/c2c(O)cccc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(C1CCOC(C1)(C)C)CC/N=C/c1ccccc1O
• InChI: InChI=1S/C24H31NO3/c1-24(2)16-18(13-15-28-24)20(21-9-5-7-11-23(21)27-3)12-14-25-17-19-8-4-6-10-22(19)26/h4-11,17-18,20,26H,12-16H2,1-3H3/b25-17+
• InChIKey: RFBQGXKIZQGLDS-KOEQRZSOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242867
• PubChem CID: 16396700

CALCULATED PROPERTIES

• Acid pKa: 8.895751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.553303
• LogD (pH = 7.4): 4.7078404
• Log P: 4.8117943
• Molar Refractivity: 114.313 cm^3
• Polarizability: 43.91609 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds