2,4-dichloro-6-formylphenyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 78691
• Molecular Formular: C17H14Cl2O6
• Molecular Mass: 385.19546
• Monoisotopic Mass: 384.01674353
• SMILES: O(c1c(cc(cc1C=O)Cl)Cl)C(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OC(=O)c1cc(OC)c(c(c1)OC)OC)Cl
• InChI: InChI=1S/C17H14Cl2O6/c1-22-13-5-9(6-14(23-2)16(13)24-3)17(21)25-15-10(8-20)4-11(18)7-12(15)19/h4-8H,1-3H3
• InChIKey: PVYDPYYHBJVCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-formylphenyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 2,4-dichloro-6-formylphenyl 3,4,5-trimethoxybenzoate
• Synonyms: 2,4-dichloro-6-formylphenyl 3,4,5-trimethoxybenzoate

Database IDs

• MDL Number: MFCD00115294
• PubChem SID: 162043454
• PubChem CID: 2774143

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.082259
• LogD (pH = 7.4): 4.082259
• Log P: 4.082259
• Molar Refractivity: 93.4441 cm^3
• Polarizability: 35.84931 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true