[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate

C18H14FN3O5 — CID 8678876

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C18H14FN3O5/c19-13-5-1-11(2-6-13)17-21-16(27-22-17)10-26-18(24)12-3-7-14(8-4-12)25-9-15(20)23/h1-8H,9-10H2,(H2,20,23)
InChIKeyDAFHRSNKWSPOOP-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.10
Rot. Bonds7

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678876) has the molecular formula C18H14FN3O5 and a molecular weight of 371.32 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678876
Molecular FormulaC18H14FN3O5
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C18H14FN3O5/c19-13-5-1-11(2-6-13)17-21-16(27-22-17)10-26-18(24)12-3-7-14(8-4-12)25-9-15(20)23/h1-8H,9-10H2,(H2,20,23)
InChIKeyDAFHRSNKWSPOOP-UHFFFAOYSA-N
XLogP2.10
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328748
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 42915833
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 19328743
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
(4-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanone
CID 18192008
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647155
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate (CID 8678876) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is DAFHRSNKWSPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5/c19-13-5-1-11(2-6-13)17-21-16(27-22-17)10-26-18(24)12-3-7-14(8-4-12)25-9-15(20)23/h1-8H,9-10H2,(H2,20,23).
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 371.32 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).