methyl 2-chloro-3-{4-[(1-methylcyclohexyl)methoxy]phenyl}propanoate

• ChemBase ID: 173450
• Molecular Formular: C18H25ClO3
• Molecular Mass: 324.8423
• Monoisotopic Mass: 324.14922234
• SMILES: C1CCCC(C1)(C)COc1ccc(cc1)CC(C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)OCC1(C)CCCCC1)Cl
• InChI: InChI=1S/C18H25ClO3/c1-18(10-4-3-5-11-18)13-22-15-8-6-14(7-9-15)12-16(19)17(20)21-2/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: DVYYNRIKYRXTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-{4-[(1-methylcyclohexyl)methoxy]phenyl}propanoate
• IUPAC Traditional name: methyl 2-chloro-3-{4-[(1-methylcyclohexyl)methoxy]phenyl}propanoate
• Synonyms: α-Chloro-4-[(1-methylcyclohexyl)methoxy]benzenepropanoic Acid Methyl Ester; Methyl 2-Chloro-3-[4-(1-methylcyclohexylmethoxy)phenyl] Propionate

Database IDs

• CAS Number: 85003-07-2
• PubChem SID: 164229360
• PubChem CID: 4225503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0195956
• LogD (pH = 7.4): 5.0195956
• Log P: 5.0195956
• Molar Refractivity: 87.8852 cm^3
• Polarizability: 34.961617 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown-Yellow Oil

REFERENCES

• Clark, D.A., et al.: J. Med. Chem., 34, 319-325 (1991)
• Sohda, T., et al.: Chem. Pharm. Bull., 30(1991)
• 3580-3600, (1982)