2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole

C42H41ClF2N4O3 — CID 172952943

IUPAC2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
SMILESCCC(CC)C(=O)Cl.CCC(CC)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIInChI=1S/C21H19FN2O.C15H11FN2O.C6H11ClO/c1-3-17(4-2)21-23-20(24-25-21)18-12-10-15(11-13-18)8-9-16-6-5-7-19(22)14-16;16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18-19;1-3-5(4-2)6(7)8/h5-7,10-14,17H,3-4H2,1-2H3;1-3,6-10,19H,(H2,17,18);5H,3-4H2,1-2H3
InChIKeyHXHLYOWJJQJNQY-UHFFFAOYSA-N
MW723.26 g/mol
LogP9.69
Rot. Bonds8

About 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole

2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole (PubChem CID 172952943) has the molecular formula C42H41ClF2N4O3 and a molecular weight of 723.26 g/mol. Its IUPAC name is 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
PubChem CID172952943
Molecular FormulaC42H41ClF2N4O3
Molecular Weight723.26 g/mol
Exact Mass722.28
IUPAC Name2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
SMILESCCC(CC)C(=O)Cl.CCC(CC)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIInChI=1S/C21H19FN2O.C15H11FN2O.C6H11ClO/c1-3-17(4-2)21-23-20(24-25-21)18-12-10-15(11-13-18)8-9-16-6-5-7-19(22)14-16;16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18-19;1-3-5(4-2)6(7)8/h5-7,10-14,17H,3-4H2,1-2H3;1-3,6-10,19H,(H2,17,18);5H,3-4H2,1-2H3
InChIKeyHXHLYOWJJQJNQY-UHFFFAOYSA-N
XLogP9.69
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.26
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
CID 172984665
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride
CID 172946946
2-bromo-5-isocyanopyridine;5-butan-2-yl-3-[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-1,2,4-oxadiazole;1-ethynyl-3-fluorobenzene;6-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-3-carboximidamide;2-[2-(3-fluorophenyl)ethynyl]-5-isocyanopyridine;2-methylbutanoyl chloride
CID 172940848
2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 172963002
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 172929025
N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
CID 89262591
5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
CID 71618210
5-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-2-carboximidamide;3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole;2-methoxypropanoic acid;hydrochloride
CID 172937688
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
CID 71062630
2-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 119342756

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole?
The IUPAC name of 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole (CID 172952943) is 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole is CCC(CC)C(=O)Cl.CCC(CC)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cc1.
What is the InChIKey of 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole?
The InChIKey is HXHLYOWJJQJNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O.C15H11FN2O.C6H11ClO/c1-3-17(4-2)21-23-20(24-25-21)18-12-10-15(11-13-18)8-9-16-6-5-7-19(22)14-16;16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18-19;1-3-5(4-2)6(7)8/h5-7,10-14,17H,3-4H2,1-2H3;1-3,6-10,19H,(H2,17,18);5H,3-4H2,1-2H3.
What are the key properties of 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole?
2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole has a molecular weight of 723.26 g/mol, XLogP of 9.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 172952943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).