3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile

C25H22FN5O2 — CID 175067879

IUPAC3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c(F)c1
InChIInChI=1S/C25H22FN5O2/c26-24-15-20(16-27)4-7-21(24)8-11-25-29-22(18-33-25)17-32-23-9-5-19(6-10-23)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,18H,1-3,13,17H2
InChIKeyBFNSPXJYACHKJE-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.05
Rot. Bonds10

About 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile

3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile (PubChem CID 175067879) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile
PubChem CID175067879
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c(F)c1
InChIInChI=1S/C25H22FN5O2/c26-24-15-20(16-27)4-7-21(24)8-11-25-29-22(18-33-25)17-32-23-9-5-19(6-10-23)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,18H,1-3,13,17H2
InChIKeyBFNSPXJYACHKJE-UHFFFAOYSA-N
XLogP5.05
TPSA89.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile with MolForge

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Related Compounds

2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175061576
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175067150
2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575792
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69422665
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 155093404
N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
CID 175063422
4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one
CID 10278926
4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide
CID 163542152
2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole
CID 11670806
4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 175065879

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile (CID 175067879) is 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile is N#Cc1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
The InChIKey is BFNSPXJYACHKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-24-15-20(16-27)4-7-21(24)8-11-25-29-22(18-33-25)17-32-23-9-5-19(6-10-23)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,18H,1-3,13,17H2.
What are the key properties of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile has a molecular weight of 443.48 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 175067879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).