ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate

C19H18F3NO4 — CID 136941771

IUPACethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate
SMILESCCOC(=O)c1cc(O)ccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO4/c1-3-26-18(25)17-10-15(24)8-9-16(17)12(2)23-27-11-13-4-6-14(7-5-13)19(20,21)22/h4-10,24H,3,11H2,1-2H3/b23-12+
InChIKeyMMFYIUTWBVPYAQ-FSJBWODESA-N
MW381.35 g/mol
LogP4.53
Rot. Bonds6

About ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate

ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate (PubChem CID 136941771) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate
PubChem CID136941771
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Nameethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate
SMILESCCOC(=O)c1cc(O)ccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO4/c1-3-26-18(25)17-10-15(24)8-9-16(17)12(2)23-27-11-13-4-6-14(7-5-13)19(20,21)22/h4-10,24H,3,11H2,1-2H3/b23-12+
InChIKeyMMFYIUTWBVPYAQ-FSJBWODESA-N
XLogP4.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
The IUPAC name of ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate (CID 136941771) is ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate.
What is the SMILES notation for ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
The canonical SMILES for ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate is CCOC(=O)c1cc(O)ccc1/C(C)=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
The InChIKey is MMFYIUTWBVPYAQ-FSJBWODESA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-3-26-18(25)17-10-15(24)8-9-16(17)12(2)23-27-11-13-4-6-14(7-5-13)19(20,21)22/h4-10,24H,3,11H2,1-2H3/b23-12+.
What are the key properties of ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate?
ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate has a molecular weight of 381.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]benzoate is sourced from PubChem (CID 136941771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).