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

• ChemBase ID: 195085
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-3-4-11-7-16(22)24-17-10(2)13(6-5-12(11)17)23-9-14(19)18-8-15(20)21/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: AOZXMYLQUITLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250995
• PubChem CID: 907069

CALCULATED PROPERTIES

• Acid pKa: 3.2297556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5489533
• LogD (pH = 7.4): -1.7397175
• Log P: 1.7003417
• Molar Refractivity: 85.4251 cm^3
• Polarizability: 32.8374 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds