[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C26H22FN3O5 — CID 55427571

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1cccc(NC(=O)C(OC(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2)c1
InChIInChI=1S/C26H22FN3O5/c1-33-21-9-5-8-20(16-21)28-26(32)24(17-6-3-2-4-7-17)34-23(31)15-14-22-29-25(30-35-22)18-10-12-19(27)13-11-18/h2-13,16,24H,14-15H2,1H3,(H,28,32)
InChIKeyHMKCWUVUIHFWPK-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.74
Rot. Bonds9

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55427571) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55427571
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1cccc(NC(=O)C(OC(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2)c1
InChIInChI=1S/C26H22FN3O5/c1-33-21-9-5-8-20(16-21)28-26(32)24(17-6-3-2-4-7-17)34-23(31)15-14-22-29-25(30-35-22)18-10-12-19(27)13-11-18/h2-13,16,24H,14-15H2,1H3,(H,28,32)
InChIKeyHMKCWUVUIHFWPK-UHFFFAOYSA-N
XLogP4.74
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55427571) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1cccc(NC(=O)C(OC(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is HMKCWUVUIHFWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-33-21-9-5-8-20(16-21)28-26(32)24(17-6-3-2-4-7-17)34-23(31)15-14-22-29-25(30-35-22)18-10-12-19(27)13-11-18/h2-13,16,24H,14-15H2,1H3,(H,28,32).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 475.48 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55427571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).