5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile

C18H14FN3O3 — CID 155959290

IUPAC5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2c(Cc3ccc(F)cc3)noc2=O)cc1C#N
InChIInChI=1S/C18H14FN3O3/c1-24-16-7-4-13(8-14(16)10-20)11-22-17(21-25-18(22)23)9-12-2-5-15(19)6-3-12/h2-8H,9,11H2,1H3
InChIKeyRNHAUEPJVVQARD-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.49
Rot. Bonds5

About 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile

5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile (PubChem CID 155959290) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile
PubChem CID155959290
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2c(Cc3ccc(F)cc3)noc2=O)cc1C#N
InChIInChI=1S/C18H14FN3O3/c1-24-16-7-4-13(8-14(16)10-20)11-22-17(21-25-18(22)23)9-12-2-5-15(19)6-3-12/h2-8H,9,11H2,1H3
InChIKeyRNHAUEPJVVQARD-UHFFFAOYSA-N
XLogP2.49
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
CID 65344320
3-[(4-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 146082852
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 158771581
4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 142465639
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344224
methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65339391
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
CID 167785709
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
CID 107103957

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile (CID 155959290) is 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile is COc1ccc(Cn2c(Cc3ccc(F)cc3)noc2=O)cc1C#N.
What is the InChIKey of 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is RNHAUEPJVVQARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-24-16-7-4-13(8-14(16)10-20)11-22-17(21-25-18(22)23)9-12-2-5-15(19)6-3-12/h2-8H,9,11H2,1H3.
What are the key properties of 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile?
5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 339.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 155959290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).