4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 194348
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C22H22O7/c1-6-13-11-19(23)29-20-12(2)16(8-7-15(13)20)28-22(24)14-9-17(25-3)21(27-5)18(10-14)26-4/h7-11H,6H2,1-5H3
• InChIKey: MWATTYYEDUCOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164250258
• PubChem CID: 5170998

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.229166
• LogD (pH = 7.4): 4.229166
• Log P: 4.229166
• Molar Refractivity: 106.6653 cm^3
• Polarizability: 40.888176 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds