2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 200711
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H24N2O7/c1-14-17-8-9-19(32-13-21(28)25-11-20(27)26-12-22(29)30)15(2)23(17)33-24(31)18(14)10-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: BAOJBTRCRJYECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164256621
• PubChem CID: 1758688

CALCULATED PROPERTIES

• Acid pKa: 3.347036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45828512
• LogD (pH = 7.4): -1.7358713
• Log P: 1.6798443
• Molar Refractivity: 118.0797 cm^3
• Polarizability: 45.46481 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds