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

C21H19FN2O5 — CID 42915833

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H19FN2O5/c22-16-7-3-14(4-8-16)20-23-19(29-24-20)13-28-21(25)15-5-9-17(10-6-15)27-12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2
InChIKeyZTMQPCVBPHBIPN-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.79
Rot. Bonds7

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

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 42915833) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID42915833
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H19FN2O5/c22-16-7-3-14(4-8-16)20-23-19(29-24-20)13-28-21(25)15-5-9-17(10-6-15)27-12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2
InChIKeyZTMQPCVBPHBIPN-UHFFFAOYSA-N
XLogP3.79
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678876
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
(2-ethoxyphenyl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 55323446
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
(4-fluorophenyl)-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanone
CID 18192008
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
(4-pyrazol-1-ylphenyl)methyl 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 51535248
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate (CID 42915833) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate is O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is ZTMQPCVBPHBIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c22-16-7-3-14(4-8-16)20-23-19(29-24-20)13-28-21(25)15-5-9-17(10-6-15)27-12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 398.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 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-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 42915833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).