4-[4-(4-methoxyphenyl)oxane-4-amido]benzoic acid

• ChemBase ID: 220076
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO5/c1-25-17-8-4-15(5-9-17)20(10-12-26-13-11-20)19(24)21-16-6-2-14(3-7-16)18(22)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LELXONJDHHRVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxyphenyl)oxane-4-amido]benzoic acid
• IUPAC Traditional name: 4-[4-(4-methoxyphenyl)oxane-4-amido]benzoic acid

Database IDs

• PubChem SID: 164275986
• PubChem CID: 1307706

CALCULATED PROPERTIES

• Acid pKa: 4.158762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4639035
• LogD (pH = 7.4): -0.23939519
• Log P: 2.821692
• Molar Refractivity: 97.9871 cm^3
• Polarizability: 36.99009 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds