methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate

C18H14F2N2O4 — CID 130232626

IUPACmethyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)cc1
InChIInChI=1S/C18H14F2N2O4/c1-18(19,20)25-14-9-7-11(8-10-14)15-21-16(26-22-15)12-3-5-13(6-4-12)17(23)24-2/h3-10H,1-2H3
InChIKeyDLSNCARUIILRMD-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.18
Rot. Bonds5

About methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 130232626) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID130232626
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)cc1
InChIInChI=1S/C18H14F2N2O4/c1-18(19,20)25-14-9-7-11(8-10-14)15-21-16(26-22-15)12-3-5-13(6-4-12)17(23)24-2/h3-10H,1-2H3
InChIKeyDLSNCARUIILRMD-UHFFFAOYSA-N
XLogP4.18
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
CID 134205414
methyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 38901917
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
CID 134228218
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate
CID 144750230
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 130232626) is methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)cc1.
What is the InChIKey of methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is DLSNCARUIILRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c1-18(19,20)25-14-9-7-11(8-10-14)15-21-16(26-22-15)12-3-5-13(6-4-12)17(23)24-2/h3-10H,1-2H3.
What are the key properties of methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 360.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 130232626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).