5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione

C21H19F3N2O6 — CID 118238876

IUPAC5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione
SMILESCOc1cc(CO/N=C(\C)c2ccc(OCC3OC(=O)NC3=O)cc2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O6/c1-12(26-31-10-13-3-8-16(21(22,23)24)17(9-13)29-2)14-4-6-15(7-5-14)30-11-18-19(27)25-20(28)32-18/h3-9,18H,10-11H2,1-2H3,(H,25,27,28)/b26-12+
InChIKeyRBJZTSJUGPMGMJ-RPPGKUMJSA-N
MW452.39 g/mol
LogP3.67
Rot. Bonds8

About 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione

5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione (PubChem CID 118238876) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione
PubChem CID118238876
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione
SMILESCOc1cc(CO/N=C(\C)c2ccc(OCC3OC(=O)NC3=O)cc2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O6/c1-12(26-31-10-13-3-8-16(21(22,23)24)17(9-13)29-2)14-4-6-15(7-5-14)30-11-18-19(27)25-20(28)32-18/h3-9,18H,10-11H2,1-2H3,(H,25,27,28)/b26-12+
InChIKeyRBJZTSJUGPMGMJ-RPPGKUMJSA-N
XLogP3.67
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide
CID 134389071
(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 134389241
N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
CID 118954275
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
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
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
[(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
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
CID 134621964

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione (CID 118238876) is 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione is COc1cc(CO/N=C(\C)c2ccc(OCC3OC(=O)NC3=O)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is RBJZTSJUGPMGMJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-12(26-31-10-13-3-8-16(21(22,23)24)17(9-13)29-2)14-4-6-15(7-5-14)30-11-18-19(27)25-20(28)32-18/h3-9,18H,10-11H2,1-2H3,(H,25,27,28)/b26-12+.
What are the key properties of 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione?
5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 452.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 118238876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).