2-oxo-2H-chromen-7-yl 2-(phenylformamido)acetate

• ChemBase ID: 198903
• Molecular Formular: C18H13NO5
• Molecular Mass: 323.29952
• Monoisotopic Mass: 323.07937252
• SMILES: o1c2cc(OC(=O)CNC(=O)c3ccccc3)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C18H13NO5/c20-16-9-7-12-6-8-14(10-15(12)24-16)23-17(21)11-19-18(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,22)
• InChIKey: XZBPJFHJIGDDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 2-(phenylformamido)acetate
• IUPAC Traditional name: 2-oxochromen-7-yl 2-(phenylformamido)acetate

Database IDs

• PubChem SID: 164254813
• PubChem CID: 854322

CALCULATED PROPERTIES

• Acid pKa: 14.934126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1395118
• LogD (pH = 7.4): 2.1395118
• Log P: 2.1395118
• Molar Refractivity: 86.155 cm^3
• Polarizability: 32.582222 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds