ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate

C23H17F3N2O6 — CID 136916348

IUPACethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C23H17F3N2O6/c1-2-33-22(30)17-5-3-4-6-20(17)34-21-10-7-15(23(24,25)26)12-18(21)27-13-14-11-16(28(31)32)8-9-19(14)29/h3-13,29H,2H2,1H3/b27-13+
InChIKeyGLUDIOYGBKMOIY-UVHMKAGCSA-N
MW474.39 g/mol
LogP6.04
Rot. Bonds7

About ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate

ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 136916348) has the molecular formula C23H17F3N2O6 and a molecular weight of 474.39 g/mol. Its IUPAC name is ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID136916348
Molecular FormulaC23H17F3N2O6
Molecular Weight474.39 g/mol
Exact Mass474.10
IUPAC Nameethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C23H17F3N2O6/c1-2-33-22(30)17-5-3-4-6-20(17)34-21-10-7-15(23(24,25)26)12-18(21)27-13-14-11-16(28(31)32)8-9-19(14)29/h3-13,29H,2H2,1H3/b27-13+
InChIKeyGLUDIOYGBKMOIY-UVHMKAGCSA-N
XLogP6.04
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
CID 136916347
2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
CID 1250484
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-[[2-[2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]-4-nitrophenol
CID 3429758
2-ethoxy-6-[[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136676394
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
CID 137085922
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
CID 23011376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate (CID 136916348) is ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate is CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is GLUDIOYGBKMOIY-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17F3N2O6/c1-2-33-22(30)17-5-3-4-6-20(17)34-21-10-7-15(23(24,25)26)12-18(21)27-13-14-11-16(28(31)32)8-9-19(14)29/h3-13,29H,2H2,1H3/b27-13+.
What are the key properties of ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 474.39 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 136916348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).