ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate

C17H15N3O3 — CID 45106942

IUPACethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C17H15N3O3/c1-2-22-16(21)13-9-6-10-14(11-13)18-17-19-15(20-23-17)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,19,20)
InChIKeyWEHYMBREKOLYFU-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.66
Rot. Bonds5

About ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate

ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate (PubChem CID 45106942) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate
PubChem CID45106942
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nameethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C17H15N3O3/c1-2-22-16(21)13-9-6-10-14(11-13)18-17-19-15(20-23-17)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,19,20)
InChIKeyWEHYMBREKOLYFU-UHFFFAOYSA-N
XLogP3.66
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate (CID 45106942) is ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate?
The InChIKey is WEHYMBREKOLYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-22-16(21)13-9-6-10-14(11-13)18-17-19-15(20-23-17)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate?
ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate has a molecular weight of 309.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]benzoate is sourced from PubChem (CID 45106942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).