1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione

C21H19F3N2O4 — CID 118238893

IUPAC1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H19F3N2O4/c1-14(25-30-12-15-2-6-17(7-3-15)21(22,23)24)16-4-8-18(9-5-16)29-13-26-19(27)10-11-20(26)28/h2-9H,10-13H2,1H3/b25-14+
InChIKeyNDWZRESVMRRBDS-AFUMVMLFSA-N
MW420.39 g/mol
LogP4.13
Rot. Bonds7

About 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione

1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione (PubChem CID 118238893) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
PubChem CID118238893
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H19F3N2O4/c1-14(25-30-12-15-2-6-17(7-3-15)21(22,23)24)16-4-8-18(9-5-16)29-13-26-19(27)10-11-20(26)28/h2-9H,10-13H2,1H3/b25-14+
InChIKeyNDWZRESVMRRBDS-AFUMVMLFSA-N
XLogP4.13
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
CID 118954280
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
(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
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)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol
CID 118248832
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 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione (CID 118238893) is 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCN2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione?
The InChIKey is NDWZRESVMRRBDS-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-14(25-30-12-15-2-6-17(7-3-15)21(22,23)24)16-4-8-18(9-5-16)29-13-26-19(27)10-11-20(26)28/h2-9H,10-13H2,1H3/b25-14+.
What are the key properties of 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione?
1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione has a molecular weight of 420.39 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118238893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).