3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide

C17H12ClF2N3O4 — CID 155528128

IUPAC3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide
SMILESCc1cc(Cl)ccc1-n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O
InChIInChI=1S/C17H12ClF2N3O4/c1-8-6-9(18)2-4-11(8)23-17(25)27-13(22-23)7-26-12-5-3-10(19)14(15(12)20)16(21)24/h2-6H,7H2,1H3,(H2,21,24)
InChIKeyRHUVOUBHRFVZPE-UHFFFAOYSA-N
MW395.75 g/mol
LogP2.74
Rot. Bonds5

About 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide

3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide (PubChem CID 155528128) has the molecular formula C17H12ClF2N3O4 and a molecular weight of 395.75 g/mol. Its IUPAC name is 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide
PubChem CID155528128
Molecular FormulaC17H12ClF2N3O4
Molecular Weight395.75 g/mol
Exact Mass395.05
IUPAC Name3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide
SMILESCc1cc(Cl)ccc1-n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O
InChIInChI=1S/C17H12ClF2N3O4/c1-8-6-9(18)2-4-11(8)23-17(25)27-13(22-23)7-26-12-5-3-10(19)14(15(12)20)16(21)24/h2-6H,7H2,1H3,(H2,21,24)
InChIKeyRHUVOUBHRFVZPE-UHFFFAOYSA-N
XLogP2.74
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide (CID 155528128) is 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide is Cc1cc(Cl)ccc1-n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O.
What is the InChIKey of 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide?
The InChIKey is RHUVOUBHRFVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O4/c1-8-6-9(18)2-4-11(8)23-17(25)27-13(22-23)7-26-12-5-3-10(19)14(15(12)20)16(21)24/h2-6H,7H2,1H3,(H2,21,24).
What are the key properties of 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide?
3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide has a molecular weight of 395.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-2-methylphenyl)-5-oxo-1,3,4-oxadiazol-2-yl]methoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 155528128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).