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

C20H18FN3O6 — CID 46625086

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1
InChIInChI=1S/C20H18FN3O6/c1-12(18(26)22-15-7-9-16(28-2)10-8-15)29-17(25)11-24-20(27)30-19(23-24)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3,(H,22,26)
InChIKeyCAMGJUUUEDGNOQ-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.22
Rot. Bonds7

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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (PubChem CID 46625086) has the molecular formula C20H18FN3O6 and a molecular weight of 415.38 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
PubChem CID46625086
Molecular FormulaC20H18FN3O6
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1
InChIInChI=1S/C20H18FN3O6/c1-12(18(26)22-15-7-9-16(28-2)10-8-15)29-17(25)11-24-20(27)30-19(23-24)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3,(H,22,26)
InChIKeyCAMGJUUUEDGNOQ-UHFFFAOYSA-N
XLogP2.22
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46608488
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55423726
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835702
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 30261779
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46678571
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16575644
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721632
N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9040319
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55553373
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971164
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971216
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971304

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (CID 46625086) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is COc1ccc(NC(=O)C(C)OC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The InChIKey is CAMGJUUUEDGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O6/c1-12(18(26)22-15-7-9-16(28-2)10-8-15)29-17(25)11-24-20(27)30-19(23-24)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3,(H,22,26).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate has a molecular weight of 415.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is sourced from PubChem (CID 46625086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).