2-(2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid

• ChemBase ID: 212554
• Molecular Formular: C20H15NO8
• Molecular Mass: 397.335
• Monoisotopic Mass: 397.07976645
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)NCC(=O)O
• InChI: InChI=1S/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24)/b17-6-
• InChIKey: IYRKRAYUTNONFM-FMQZQXMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid
• IUPAC Traditional name: (2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetamido)acetic acid

Database IDs

• PubChem SID: 164268464
• PubChem CID: 6532950

CALCULATED PROPERTIES

• Acid pKa: 2.901092
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5112787
• LogD (pH = 7.4): -2.444684
• Log P: 1.0405366
• Molar Refractivity: 98.1645 cm^3
• Polarizability: 37.643448 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds