methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate

C19H18F4N2O4 — CID 58308807

IUPACmethyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccc(F)cc2C(F)(F)F)ccc1C
InChIInChI=1S/C19H18F4N2O4/c1-11-4-5-13(8-17(11)29-25-18(26)27-3)12(2)24-28-10-14-6-7-15(20)9-16(14)19(21,22)23/h4-9H,10H2,1-3H3,(H,25,26)/b24-12+
InChIKeyXAHWSFJHRFUBFR-WYMPLXKRSA-N
MW414.36 g/mol
LogP4.74
Rot. Bonds6

About methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate

methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate (PubChem CID 58308807) has the molecular formula C19H18F4N2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
PubChem CID58308807
Molecular FormulaC19H18F4N2O4
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Namemethyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2ccc(F)cc2C(F)(F)F)ccc1C
InChIInChI=1S/C19H18F4N2O4/c1-11-4-5-13(8-17(11)29-25-18(26)27-3)12(2)24-28-10-14-6-7-15(20)9-16(14)19(21,22)23/h4-9H,10H2,1-3H3,(H,25,26)/b24-12+
InChIKeyXAHWSFJHRFUBFR-WYMPLXKRSA-N
XLogP4.74
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.74
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-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
The IUPAC name of methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate (CID 58308807) is methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate.
What is the SMILES notation for methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
The canonical SMILES for methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCc2ccc(F)cc2C(F)(F)F)ccc1C.
What is the InChIKey of methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
The InChIKey is XAHWSFJHRFUBFR-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H18F4N2O4/c1-11-4-5-13(8-17(11)29-25-18(26)27-3)12(2)24-28-10-14-6-7-15(20)9-16(14)19(21,22)23/h4-9H,10H2,1-3H3,(H,25,26)/b24-12+.
What are the key properties of methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate has a molecular weight of 414.36 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(E)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate is sourced from PubChem (CID 58308807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).