[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid

C19H18F3N3O5 — CID 137002254

IUPAC[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OC/C(=N\O)NC(=O)O)cc1
InChIInChI=1S/C19H18F3N3O5/c1-12(25-30-10-13-2-6-15(7-3-13)19(20,21)22)14-4-8-16(9-5-14)29-11-17(24-28)23-18(26)27/h2-9,28H,10-11H2,1H3,(H,23,24)(H,26,27)/b25-12+
InChIKeyAZJNZRHSKWGCKT-BRJLIKDPSA-N
MW425.36 g/mol
LogP4.08
Rot. Bonds7

About [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid

[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid (PubChem CID 137002254) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid.

Molecular Properties

Compound Name[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
PubChem CID137002254
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OC/C(=N\O)NC(=O)O)cc1
InChIInChI=1S/C19H18F3N3O5/c1-12(25-30-10-13-2-6-15(7-3-13)19(20,21)22)14-4-8-16(9-5-14)29-11-17(24-28)23-18(26)27/h2-9,28H,10-11H2,1H3,(H,23,24)(H,26,27)/b25-12+
InChIKeyAZJNZRHSKWGCKT-BRJLIKDPSA-N
XLogP4.08
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802
(E)-1-(4-prop-2-ynoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954273
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118238893
1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
methyl 4-[[(E)-1-(4-phenacyloxyphenyl)ethylideneamino]oxymethyl]benzoate
CID 86292404
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 140707689
(E)-N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 118954283

Frequently Asked Questions

What is the IUPAC name of [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid?
The IUPAC name of [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid (CID 137002254) is [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid.
What is the SMILES notation for [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid?
The canonical SMILES for [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OC/C(=N\O)NC(=O)O)cc1.
What is the InChIKey of [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid?
The InChIKey is AZJNZRHSKWGCKT-BRJLIKDPSA-N. The full InChI is InChI=1S/C19H18F3N3O5/c1-12(25-30-10-13-2-6-15(7-3-13)19(20,21)22)14-4-8-16(9-5-14)29-11-17(24-28)23-18(26)27/h2-9,28H,10-11H2,1H3,(H,23,24)(H,26,27)/b25-12+.
What are the key properties of [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid?
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid has a molecular weight of 425.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid is sourced from PubChem (CID 137002254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).