N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide

C20H15F3N2O4 — CID 46697139

IUPACN-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCOc1ccccc1C1=N/C(=C\c2cccc(NC(=O)C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C20H15F3N2O4/c1-2-28-16-9-4-3-8-14(16)17-25-15(18(26)29-17)11-12-6-5-7-13(10-12)24-19(27)20(21,22)23/h3-11H,2H2,1H3,(H,24,27)/b15-11-
InChIKeyNPZRUQFETNELDX-PTNGSMBKSA-N
MW404.34 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 46697139) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID46697139
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC NameN-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCOc1ccccc1C1=N/C(=C\c2cccc(NC(=O)C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C20H15F3N2O4/c1-2-28-16-9-4-3-8-14(16)17-25-15(18(26)29-17)11-12-6-5-7-13(10-12)24-19(27)20(21,22)23/h3-11H,2H2,1H3,(H,24,27)/b15-11-
InChIKeyNPZRUQFETNELDX-PTNGSMBKSA-N
XLogP3.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 9312972
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2694649
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779117
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide (CID 46697139) is N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide is CCOc1ccccc1C1=N/C(=C\c2cccc(NC(=O)C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is NPZRUQFETNELDX-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-2-28-16-9-4-3-8-14(16)17-25-15(18(26)29-17)11-12-6-5-7-13(10-12)24-19(27)20(21,22)23/h3-11H,2H2,1H3,(H,24,27)/b15-11-.
What are the key properties of N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 404.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 46697139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).