4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194699
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)c1cc(OC)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H18O5/c1-4-13-11-18(21)25-19-12(2)17(9-8-16(13)19)24-20(22)14-6-5-7-15(10-14)23-3/h5-11H,4H2,1-3H3
• InChIKey: IMHDYQULELPVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164250609
• PubChem CID: 906900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5445085
• LogD (pH = 7.4): 4.5445085
• Log P: 4.5445085
• Molar Refractivity: 93.7389 cm^3
• Polarizability: 35.81826 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds