3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one

C24H27F9N2O2 — CID 122659017

IUPAC3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one
SMILESCCCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C=C2C(=O)ON=C2C(C)(C)C)cc1
InChIInChI=1S/C24H27F9N2O2/c1-5-6-12-35(13-11-21(25,26)22(27,28)23(29,30)24(31,32)33)16-9-7-15(8-10-16)14-17-18(20(2,3)4)34-37-19(17)36/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyABXYZFOFHGAWGF-UHFFFAOYSA-N
MW546.47 g/mol
LogP7.49
Rot. Bonds10

About 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one

3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one (PubChem CID 122659017) has the molecular formula C24H27F9N2O2 and a molecular weight of 546.47 g/mol. Its IUPAC name is 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one
PubChem CID122659017
Molecular FormulaC24H27F9N2O2
Molecular Weight546.47 g/mol
Exact Mass546.19
IUPAC Name3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one
SMILESCCCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C=C2C(=O)ON=C2C(C)(C)C)cc1
InChIInChI=1S/C24H27F9N2O2/c1-5-6-12-35(13-11-21(25,26)22(27,28)23(29,30)24(31,32)33)16-9-7-15(8-10-16)14-17-18(20(2,3)4)34-37-19(17)36/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyABXYZFOFHGAWGF-UHFFFAOYSA-N
XLogP7.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one (CID 122659017) is 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one is CCCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C=C2C(=O)ON=C2C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one?
The InChIKey is ABXYZFOFHGAWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F9N2O2/c1-5-6-12-35(13-11-21(25,26)22(27,28)23(29,30)24(31,32)33)16-9-7-15(8-10-16)14-17-18(20(2,3)4)34-37-19(17)36/h7-10,14H,5-6,11-13H2,1-4H3.
What are the key properties of 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one?
3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one has a molecular weight of 546.47 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 122659017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).