methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate

C20H21F3N2O4 — CID 58308793

IUPACmethyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OC(C)c2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C20H21F3N2O4/c1-12-9-10-15(11-18(12)29-25-19(26)27-4)13(2)24-28-14(3)16-7-5-6-8-17(16)20(21,22)23/h5-11,14H,1-4H3,(H,25,26)/b24-13+
InChIKeyWYBAJDJOIOWQQK-ZMOGYAJESA-N
MW410.39 g/mol
LogP5.17
Rot. Bonds6

About methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate

methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 58308793) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID58308793
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Namemethyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OC(C)c2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C20H21F3N2O4/c1-12-9-10-15(11-18(12)29-25-19(26)27-4)13(2)24-28-14(3)16-7-5-6-8-17(16)20(21,22)23/h5-11,14H,1-4H3,(H,25,26)/b24-13+
InChIKeyWYBAJDJOIOWQQK-ZMOGYAJESA-N
XLogP5.17
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.17
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-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate (CID 58308793) is methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OC(C)c2ccccc2C(F)(F)F)ccc1C.
What is the InChIKey of methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is WYBAJDJOIOWQQK-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-12-9-10-15(11-18(12)29-25-19(26)27-4)13(2)24-28-14(3)16-7-5-6-8-17(16)20(21,22)23/h5-11,14H,1-4H3,(H,25,26)/b24-13+.
What are the key properties of methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 410.39 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 58308793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).