3-(2-{[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 216026
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: C\1(=C/c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C\1/Oc2c(C1=O)ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C21H19NO7/c1-27-14-4-2-13(3-5-14)10-18-21(26)16-7-6-15(11-17(16)29-18)28-12-19(23)22-9-8-20(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,22,23)(H,24,25)/b18-10+
• InChIKey: AVASXTLYECXGAI-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164271936
• PubChem CID: 6236018

CALCULATED PROPERTIES

• Acid pKa: 3.5141535
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.48141882
• LogD (pH = 7.4): -1.8744656
• Log P: 1.4966446
• Molar Refractivity: 103.5602 cm^3
• Polarizability: 39.462883 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds