2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]acetic acid

• ChemBase ID: 206045
• Molecular Formular: C22H20N2O8
• Molecular Mass: 440.4028
• Monoisotopic Mass: 440.12196561
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)NCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H20N2O8/c1-30-14-4-2-13(3-5-14)17-9-22(29)32-18-8-15(6-7-16(17)18)31-12-20(26)23-10-19(25)24-11-21(27)28/h2-9H,10-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)
• InChIKey: CYPSYYHNXKRVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164261955
• PubChem CID: 1806567

CALCULATED PROPERTIES

• Acid pKa: 3.3275335
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9880627
• LogD (pH = 7.4): -3.2515056
• Log P: 0.16863249
• Molar Refractivity: 119.7193 cm^3
• Polarizability: 42.586384 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds