2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile

C26H23F3N4O3 — CID 142263938

About 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile

2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile (PubChem CID 142263938) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile
• PubChem CID: 142263938
• Molecular Formula: C26H23F3N4O3
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile
• SMILES: N#Cn1ccn1CCCC(O)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H23F3N4O3/c27-26(28,29)21-8-3-19(4-9-21)5-12-25-31-22(17-36-25)16-35-23-10-6-20(7-11-23)24(34)2-1-13-32-14-15-33(32)18-30/h3-12,14-15,17,24,34H,1-2,13,16H2/b12-5+
• InChIKey: OOVKGUBNTHVBNF-LFYBBSHMSA-N
• XLogP: 5.89
• TPSA: 89.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile?

The IUPAC name of 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile (CID 142263938) is 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile.

What is the SMILES notation for 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile?

The canonical SMILES for 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile is N#Cn1ccn1CCCC(O)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile?

The InChIKey is OOVKGUBNTHVBNF-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c27-26(28,29)21-8-3-19(4-9-21)5-12-25-31-22(17-36-25)16-35-23-10-6-20(7-11-23)24(34)2-1-13-32-14-15-33(32)18-30/h3-12,14-15,17,24,34H,1-2,13,16H2/b12-5+.

What are the key properties of 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile?

2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile has a molecular weight of 496.49 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]diazete-1-carbonitrile is sourced from PubChem (CID 142263938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).