methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate

C18H16ClF3N2O4 — CID 58308834

IUPACmethyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O4/c1-11(12-7-8-15(19)16(9-12)28-24-17(25)26-2)23-27-10-13-5-3-4-6-14(13)18(20,21)22/h3-9H,10H2,1-2H3,(H,24,25)/b23-11+
InChIKeyPSXJSIQXMJZGDZ-FOKLQQMPSA-N
MW416.78 g/mol
LogP4.95
Rot. Bonds6

About methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate

methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 58308834) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID58308834
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Namemethyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O4/c1-11(12-7-8-15(19)16(9-12)28-24-17(25)26-2)23-27-10-13-5-3-4-6-14(13)18(20,21)22/h3-9H,10H2,1-2H3,(H,24,25)/b23-11+
InChIKeyPSXJSIQXMJZGDZ-FOKLQQMPSA-N
XLogP4.95
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.95
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 methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate (CID 58308834) is methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCc2ccccc2C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is PSXJSIQXMJZGDZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4/c1-11(12-7-8-15(19)16(9-12)28-24-17(25)26-2)23-27-10-13-5-3-4-6-14(13)18(20,21)22/h3-9H,10H2,1-2H3,(H,24,25)/b23-11+.
What are the key properties of methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 416.78 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-5-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 58308834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).