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

C38H33ClF2N4O3 — CID 172984665

IUPAC4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
SMILESCC(C)C(=O)Cl.CC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIInChI=1S/C19H15FN2O.C15H11FN2O.C4H7ClO/c1-13(2)19-21-18(22-23-19)16-10-8-14(9-11-16)6-7-15-4-3-5-17(20)12-15;16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18-19;1-3(2)4(5)6/h3-5,8-13H,1-2H3;1-3,6-10,19H,(H2,17,18);3H,1-2H3
InChIKeyUKRIJKFXXWTSGO-UHFFFAOYSA-N
MW667.16 g/mol
LogP8.13
Rot. Bonds4

About 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

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 (PubChem CID 172984665) has the molecular formula C38H33ClF2N4O3 and a molecular weight of 667.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
PubChem CID172984665
Molecular FormulaC38H33ClF2N4O3
Molecular Weight667.16 g/mol
Exact Mass666.22
IUPAC Name4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
SMILESCC(C)C(=O)Cl.CC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIInChI=1S/C19H15FN2O.C15H11FN2O.C4H7ClO/c1-13(2)19-21-18(22-23-19)16-10-8-14(9-11-16)6-7-15-4-3-5-17(20)12-15;16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18-19;1-3(2)4(5)6/h3-5,8-13H,1-2H3;1-3,6-10,19H,(H2,17,18);3H,1-2H3
InChIKeyUKRIJKFXXWTSGO-UHFFFAOYSA-N
XLogP8.13
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.16
LogP ≤ 58.13
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

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
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
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
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
3-[4-(3-fluorophenyl)phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 71088156
N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
CID 89262591
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
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
5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
CID 71618210
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
2-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 119342756
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)Cl.CC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cc1.
What is the InChIKey of 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?
The InChIKey is UKRIJKFXXWTSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O.C15H11FN2O.C4H7ClO/c1-13(2)19-21-18(22-23-19)16-10-8-14(9-11-16)6-7-15-4-3-5-17(20)12-15;16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18-19;1-3(2)4(5)6/h3-5,8-13H,1-2H3;1-3,6-10,19H,(H2,17,18);3H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 667.16 g/mol, XLogP of 8.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172984665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).