2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid

• ChemBase ID: 213378
• Molecular Formular: C21H19NO8
• Molecular Mass: 413.37746
• Monoisotopic Mass: 413.11106657
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19NO8/c1-27-13-4-3-12(16(8-13)28-2)7-18-21(26)15-6-5-14(9-17(15)30-18)29-11-19(23)22-10-20(24)25/h3-9H,10-11H2,1-2H3,(H,22,23)(H,24,25)/b18-7-
• InChIKey: OKHIJCOAXRAONC-WSVATBPTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269288
• PubChem CID: 6532974

CALCULATED PROPERTIES

• Acid pKa: 2.901041
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4499003
• LogD (pH = 7.4): -2.383265
• Log P: 1.1019605
• Molar Refractivity: 105.324 cm^3
• Polarizability: 40.18247 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds