2-{2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 204445
• Molecular Formular: C20H18N2O7
• Molecular Mass: 398.36612
• Monoisotopic Mass: 398.11140093
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H18N2O7/c1-11-15(28-10-17(24)21-8-16(23)22-9-18(25)26)7-6-13-12-4-2-3-5-14(12)20(27)29-19(11)13/h2-7H,8-10H2,1H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: NNPWFEUIDMLFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164260355
• PubChem CID: 1768769

CALCULATED PROPERTIES

• Acid pKa: 3.3430185
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5934618
• LogD (pH = 7.4): -2.868144
• Log P: 0.5484944
• Molar Refractivity: 100.1351 cm^3
• Polarizability: 39.592045 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds