ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate

C22H19F2N3O4 — CID 11069959

IUPACethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)OCC)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H19F2N3O4/c1-3-29-22(28)14-7-5-9-16(11-14)31-21-18(24)12(2)17(23)20(27-21)30-15-8-4-6-13(10-15)19(25)26/h4-11H,3H2,1-2H3,(H3,25,26)
InChIKeyCUTZXEYKAIJABC-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate

ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate (PubChem CID 11069959) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate
PubChem CID11069959
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Nameethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)OCC)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H19F2N3O4/c1-3-29-22(28)14-7-5-9-16(11-14)31-21-18(24)12(2)17(23)20(27-21)30-15-8-4-6-13(10-15)19(25)26/h4-11H,3H2,1-2H3,(H3,25,26)
InChIKeyCUTZXEYKAIJABC-UHFFFAOYSA-N
XLogP4.71
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate (CID 11069959) is ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)OCC)c3)c(F)c(C)c2F)c1.
What is the InChIKey of ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate?
The InChIKey is CUTZXEYKAIJABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-3-29-22(28)14-7-5-9-16(11-14)31-21-18(24)12(2)17(23)20(27-21)30-15-8-4-6-13(10-15)19(25)26/h4-11H,3H2,1-2H3,(H3,25,26).
What are the key properties of ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate?
ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate has a molecular weight of 427.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 11069959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).