6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193829
• Molecular Formular: C21H19ClO7
• Molecular Mass: 418.82436
• Monoisotopic Mass: 418.08193063
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CC
• InChI: InChI=1S/C21H19ClO7/c1-5-11-8-19(23)28-15-10-16(14(22)9-13(11)15)29-21(24)12-6-17(25-2)20(27-4)18(7-12)26-3/h6-10H,5H2,1-4H3
• InChIKey: YKHQGWCJWYJVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249739
• PubChem CID: 2945265

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3197894
• LogD (pH = 7.4): 4.3197894
• Log P: 4.3197894
• Molar Refractivity: 106.4289 cm^3
• Polarizability: 41.060997 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