4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate

C20H17FN3O5- — CID 154679712

IUPAC4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
SMILES[H]/N=C(\c1cc(-c2ccc(C(=O)[O-])cc2)no1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C20H18FN3O5/c1-27-6-7-28-17-9-15(22)13(8-14(17)21)19(23)18-10-16(24-29-18)11-2-4-12(5-3-11)20(25)26/h2-5,8-10,23H,6-7,22H2,1H3,(H,25,26)/p-1/b23-19-
InChIKeyUOAXFFNKOSMCFX-NMWGTECJSA-M
MW398.37 g/mol
LogP1.87
Rot. Bonds8

About 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate

4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate (PubChem CID 154679712) has the molecular formula C20H17FN3O5- and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Name4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
PubChem CID154679712
Molecular FormulaC20H17FN3O5-
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
SMILES[H]/N=C(\c1cc(-c2ccc(C(=O)[O-])cc2)no1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C20H18FN3O5/c1-27-6-7-28-17-9-15(22)13(8-14(17)21)19(23)18-10-16(24-29-18)11-2-4-12(5-3-11)20(25)26/h2-5,8-10,23H,6-7,22H2,1H3,(H,25,26)/p-1/b23-19-
InChIKeyUOAXFFNKOSMCFX-NMWGTECJSA-M
XLogP1.87
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate?
The IUPAC name of 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate (CID 154679712) is 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate is [H]/N=C(\c1cc(-c2ccc(C(=O)[O-])cc2)no1)c1cc(F)c(OCCOC)cc1N.
What is the InChIKey of 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate?
The InChIKey is UOAXFFNKOSMCFX-NMWGTECJSA-M. The full InChI is InChI=1S/C20H18FN3O5/c1-27-6-7-28-17-9-15(22)13(8-14(17)21)19(23)18-10-16(24-29-18)11-2-4-12(5-3-11)20(25)26/h2-5,8-10,23H,6-7,22H2,1H3,(H,25,26)/p-1/b23-19-.
What are the key properties of 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate?
4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate has a molecular weight of 398.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 154679712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).