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

• ChemBase ID: 211630
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H17NO7/c1-26-13-4-2-3-12(7-13)8-17-20(25)15-6-5-14(9-16(15)28-17)27-11-18(22)21-10-19(23)24/h2-9H,10-11H2,1H3,(H,21,22)(H,23,24)/b17-8-
• InChIKey: DBWJWSURUJNLQI-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267540
• PubChem CID: 7094344

CALCULATED PROPERTIES

• Acid pKa: 2.901092
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2921836
• LogD (pH = 7.4): -2.2255888
• Log P: 1.2596319
• Molar Refractivity: 98.8608 cm^3
• Polarizability: 37.63333 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds