4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide

C21H22FN3O4 — CID 2985774

IUPAC4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide
SMILESCCOc1cc(-c2noc(CCCC(=O)Nc3ccc(F)cc3)n2)ccc1OC
InChIInChI=1S/C21H22FN3O4/c1-3-28-18-13-14(7-12-17(18)27-2)21-24-20(29-25-21)6-4-5-19(26)23-16-10-8-15(22)9-11-16/h7-13H,3-6H2,1-2H3,(H,23,26)
InChIKeyYCMOHPGJAISRCM-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.24
Rot. Bonds9

About 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide

4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide (PubChem CID 2985774) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide
PubChem CID2985774
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide
SMILESCCOc1cc(-c2noc(CCCC(=O)Nc3ccc(F)cc3)n2)ccc1OC
InChIInChI=1S/C21H22FN3O4/c1-3-28-18-13-14(7-12-17(18)27-2)21-24-20(29-25-21)6-4-5-19(26)23-16-10-8-15(22)9-11-16/h7-13H,3-6H2,1-2H3,(H,23,26)
InChIKeyYCMOHPGJAISRCM-UHFFFAOYSA-N
XLogP4.24
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-4-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3161763
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxyphenyl)butanamide
CID 46263763
4-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
CID 46263757
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2989774
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)butanamide
CID 46263765
4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)butanamide
CID 2990172
N-(5-bromo-2-methoxyphenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55906165
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
CID 2989452
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 2986039
ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 2978846
N-(3-chloro-4-methoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9083038

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide?
The IUPAC name of 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide (CID 2985774) is 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide is CCOc1cc(-c2noc(CCCC(=O)Nc3ccc(F)cc3)n2)ccc1OC.
What is the InChIKey of 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide?
The InChIKey is YCMOHPGJAISRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-3-28-18-13-14(7-12-17(18)27-2)21-24-20(29-25-21)6-4-5-19(26)23-16-10-8-15(22)9-11-16/h7-13H,3-6H2,1-2H3,(H,23,26).
What are the key properties of 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide?
4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide has a molecular weight of 399.42 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 2985774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).