methyl 3-(4-hydroxyphenyl)-2-{[4-(propan-2-yloxy)phenyl]formamido}propanoate

• ChemBase ID: 201580
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)c1ccc(OC(C)C)cc1
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H23NO5/c1-13(2)26-17-10-6-15(7-11-17)19(23)21-18(20(24)25-3)12-14-4-8-16(22)9-5-14/h4-11,13,18,22H,12H2,1-3H3,(H,21,23)
• InChIKey: HIQOSGRKHHOKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)-2-{[4-(propan-2-yloxy)phenyl]formamido}propanoate
• IUPAC Traditional name: methyl 3-(4-hydroxyphenyl)-2-[(4-isopropoxyphenyl)formamido]propanoate

Database IDs

• PubChem SID: 164257490
• PubChem CID: 3729390

CALCULATED PROPERTIES

• Acid pKa: 9.503926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2086337
• LogD (pH = 7.4): 3.205291
• Log P: 3.2086766
• Molar Refractivity: 97.6112 cm^3
• Polarizability: 37.70217 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds