2-oxo-2H-chromen-4-yl 3,4,5-triethoxybenzoate

• ChemBase ID: 193884
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C22H22O7/c1-4-25-18-11-14(12-19(26-5-2)21(18)27-6-3)22(24)29-17-13-20(23)28-16-10-8-7-9-15(16)17/h7-13H,4-6H2,1-3H3
• InChIKey: DPOHWZPYRSMPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-4-yl 3,4,5-triethoxybenzoate
• IUPAC Traditional name: 2-oxochromen-4-yl 3,4,5-triethoxybenzoate

Database IDs

• PubChem SID: 164249794
• PubChem CID: 2937729

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5922234
• LogD (pH = 7.4): 3.5922234
• Log P: 3.5922234
• Molar Refractivity: 106.8983 cm^3
• Polarizability: 40.9749 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds