2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 195186
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(OCC(=O)NCC(=O)NCC(=O)O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C18H20N2O7/c1-3-11-6-17(25)27-18-10(2)13(5-4-12(11)18)26-9-15(22)19-7-14(21)20-8-16(23)24/h4-6H,3,7-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: RPJHLBJYTWPBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164251096
• PubChem CID: 1798853

CALCULATED PROPERTIES

• Acid pKa: 3.3477097
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9869977
• LogD (pH = 7.4): -3.2650704
• Log P: 0.15048984
• Molar Refractivity: 93.6276 cm^3
• Polarizability: 35.958035 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds