[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C20H17F2N3O4 — CID 33121550

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(-c2noc(CCC(=O)OCC(=O)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C20H17F2N3O4/c1-12-2-4-13(5-3-12)20-24-18(29-25-20)8-9-19(27)28-11-17(26)23-14-6-7-15(21)16(22)10-14/h2-7,10H,8-9,11H2,1H3,(H,23,26)
InChIKeySXXCRXBZIBEADO-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.44
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 33121550) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID33121550
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(-c2noc(CCC(=O)OCC(=O)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C20H17F2N3O4/c1-12-2-4-13(5-3-12)20-24-18(29-25-20)8-9-19(27)28-11-17(26)23-14-6-7-15(21)16(22)10-14/h2-7,10H,8-9,11H2,1H3,(H,23,26)
InChIKeySXXCRXBZIBEADO-UHFFFAOYSA-N
XLogP3.44
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627555
[2-(3-ethylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34420099
methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
CID 34420742
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427553
[2-(2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665903
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427804
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665938
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553285
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775628
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 33121550) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is Cc1ccc(-c2noc(CCC(=O)OCC(=O)Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is SXXCRXBZIBEADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-12-2-4-13(5-3-12)20-24-18(29-25-20)8-9-19(27)28-11-17(26)23-14-6-7-15(21)16(22)10-14/h2-7,10H,8-9,11H2,1H3,(H,23,26).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 401.37 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 33121550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).