(2E)-3-{4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl}prop-2-enoic acid

• ChemBase ID: 231813
• Molecular Formular: C22H26O4
• Molecular Mass: 354.43944
• Monoisotopic Mass: 354.18310931
• SMILES: C(=O)(/C=C/c1cc(c(OCc2ccc(C(C)(C)C)cc2)cc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H26O4/c1-5-25-20-14-16(9-13-21(23)24)8-12-19(20)26-15-17-6-10-18(11-7-17)22(2,3)4/h6-14H,5,15H2,1-4H3,(H,23,24)/b13-9+
• InChIKey: KCIZJZMPDKEYJR-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl}prop-2-enoic acid
• Synonyms: 3-[4-(4-tert-Butyl-benzyloxy)-3-ethoxy-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD03982043
• PubChem SID: 164287723
• PubChem CID: 2366692

CALCULATED PROPERTIES

• Acid pKa: 3.8838444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8258104
• LogD (pH = 7.4): 2.2252183
• Log P: 5.447081
• Molar Refractivity: 104.0134 cm^3
• Polarizability: 39.947968 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.02

Product Information

• Purity: 95%