methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate

C18H15ClF4N2O4 — CID 58308806

IUPACmethyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2c(F)cccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H15ClF4N2O4/c1-10(11-6-7-14(19)16(8-11)29-25-17(26)27-2)24-28-9-12-13(18(21,22)23)4-3-5-15(12)20/h3-8H,9H2,1-2H3,(H,25,26)/b24-10+
InChIKeyRRPSTHMITNVWEU-YSURURNPSA-N
MW434.77 g/mol
LogP5.09
Rot. Bonds6

About methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate

methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate (PubChem CID 58308806) has the molecular formula C18H15ClF4N2O4 and a molecular weight of 434.77 g/mol. Its IUPAC name is methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
PubChem CID58308806
Molecular FormulaC18H15ClF4N2O4
Molecular Weight434.77 g/mol
Exact Mass434.07
IUPAC Namemethyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2c(F)cccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H15ClF4N2O4/c1-10(11-6-7-14(19)16(8-11)29-25-17(26)27-2)24-28-9-12-13(18(21,22)23)4-3-5-15(12)20/h3-8H,9H2,1-2H3,(H,25,26)/b24-10+
InChIKeyRRPSTHMITNVWEU-YSURURNPSA-N
XLogP5.09
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.77
LogP ≤ 55.09
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)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate (CID 58308806) is methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCc2c(F)cccc2C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
The InChIKey is RRPSTHMITNVWEU-YSURURNPSA-N. The full InChI is InChI=1S/C18H15ClF4N2O4/c1-10(11-6-7-14(19)16(8-11)29-25-17(26)27-2)24-28-9-12-13(18(21,22)23)4-3-5-15(12)20/h3-8H,9H2,1-2H3,(H,25,26)/b24-10+.
What are the key properties of methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate?
methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate has a molecular weight of 434.77 g/mol, XLogP of 5.09, 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)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 58308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).