tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate

C17H16ClF2NO3 — CID 58042478

IUPACtert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate
SMILESCc1ncc(Oc2cc(F)c(C(=O)OC(C)(C)C)cc2F)cc1Cl
InChIInChI=1S/C17H16ClF2NO3/c1-9-12(18)5-10(8-21-9)23-15-7-13(19)11(6-14(15)20)16(22)24-17(2,3)4/h5-8H,1-4H3
InChIKeyLRROSVBNCVOKGM-UHFFFAOYSA-N
MW355.77 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate

tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate (PubChem CID 58042478) has the molecular formula C17H16ClF2NO3 and a molecular weight of 355.77 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate
PubChem CID58042478
Molecular FormulaC17H16ClF2NO3
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Nametert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate
SMILESCc1ncc(Oc2cc(F)c(C(=O)OC(C)(C)C)cc2F)cc1Cl
InChIInChI=1S/C17H16ClF2NO3/c1-9-12(18)5-10(8-21-9)23-15-7-13(19)11(6-14(15)20)16(22)24-17(2,3)4/h5-8H,1-4H3
InChIKeyLRROSVBNCVOKGM-UHFFFAOYSA-N
XLogP5.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate?
The IUPAC name of tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate (CID 58042478) is tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate?
The canonical SMILES for tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate is Cc1ncc(Oc2cc(F)c(C(=O)OC(C)(C)C)cc2F)cc1Cl.
What is the InChIKey of tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate?
The InChIKey is LRROSVBNCVOKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO3/c1-9-12(18)5-10(8-21-9)23-15-7-13(19)11(6-14(15)20)16(22)24-17(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate?
tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate has a molecular weight of 355.77 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoate is sourced from PubChem (CID 58042478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).