tert-butyl 2-{3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy}acetate

• ChemBase ID: 73440
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: O(C(=O)COc1cccc(c1)C(=O)CCc1cc(c(cc1)OC)OC)C(C)(C)C
• Canonical SMILES: COc1cc(CCC(=O)c2cccc(c2)OCC(=O)OC(C)(C)C)ccc1OC
• InChI: InChI=1S/C23H28O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14H,9,11,15H2,1-5H3
• InChIKey: ALZNWMXUAQSCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy}acetate
• IUPAC Traditional name: tert-butyl 2-{3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy}acetate
• Synonyms: 1,1-Dimethylethyl [3-[3-(3,4-dimethoxyphenyl)-1-oxopropyl]phenoxy]acetate

Database IDs

• CAS Number: 178445-86-8
• MDL Number: MFCD06245368
• PubChem SID: 162038360
• PubChem CID: 2771667

CALCULATED PROPERTIES

• Acid pKa: 16.685625
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.014625
• LogD (pH = 7.4): 4.014625
• Log P: 4.014625
• Molar Refractivity: 109.8326 cm^3
• Polarizability: 43.030922 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant