methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate

C17H16F3NO4 — CID 70654814

IUPACmethyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(OCC(C)(C)O)cc2F)n1
InChIInChI=1S/C17H16F3NO4/c1-17(2,23)8-25-9-6-11(19)14(12(20)7-9)15-10(18)4-5-13(21-15)16(22)24-3/h4-7,23H,8H2,1-3H3
InChIKeyJVEFQQZIBPTBRV-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.10
Rot. Bonds5

About methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate

methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate (PubChem CID 70654814) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate
PubChem CID70654814
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namemethyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(OCC(C)(C)O)cc2F)n1
InChIInChI=1S/C17H16F3NO4/c1-17(2,23)8-25-9-6-11(19)14(12(20)7-9)15-10(18)4-5-13(21-15)16(22)24-3/h4-7,23H,8H2,1-3H3
InChIKeyJVEFQQZIBPTBRV-UHFFFAOYSA-N
XLogP3.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate (CID 70654814) is methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate is COC(=O)c1ccc(F)c(-c2c(F)cc(OCC(C)(C)O)cc2F)n1.
What is the InChIKey of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate?
The InChIKey is JVEFQQZIBPTBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-17(2,23)8-25-9-6-11(19)14(12(20)7-9)15-10(18)4-5-13(21-15)16(22)24-3/h4-7,23H,8H2,1-3H3.
What are the key properties of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate?
methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 70654814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).