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

C19H18ClF3N2O4 — CID 76755372

IUPACmethyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(C(C)=NOC(C)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O4/c1-11(13-8-9-16(20)17(10-13)29-25-18(26)27-3)24-28-12(2)14-6-4-5-7-15(14)19(21,22)23/h4-10,12H,1-3H3,(H,25,26)
InChIKeyMZDCQFVEEDHHSZ-UHFFFAOYSA-N
MW430.81 g/mol
LogP5.51
Rot. Bonds6

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

methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 76755372) has the molecular formula C19H18ClF3N2O4 and a molecular weight of 430.81 g/mol. Its IUPAC name is methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID76755372
Molecular FormulaC19H18ClF3N2O4
Molecular Weight430.81 g/mol
Exact Mass430.09
IUPAC Namemethyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(C(C)=NOC(C)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O4/c1-11(13-8-9-16(20)17(10-13)29-25-18(26)27-3)24-28-12(2)14-6-4-5-7-15(14)19(21,22)23/h4-10,12H,1-3H3,(H,25,26)
InChIKeyMZDCQFVEEDHHSZ-UHFFFAOYSA-N
XLogP5.51
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 55.51
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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Related Compounds

methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
CID 58308793
methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 58308806
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402
methyl N-[2-chloro-5-[N-[(2-methoxyphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 76755408
methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 59549515
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 76755407
tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
CID 157292901
methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755369
methyl N-(2,5-dichlorophenoxy)carbamate
CID 14391361
methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate
CID 90848648
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate (CID 76755372) is methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(C(C)=NOC(C)c2ccccc2C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is MZDCQFVEEDHHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4/c1-11(13-8-9-16(20)17(10-13)29-25-18(26)27-3)24-28-12(2)14-6-4-5-7-15(14)19(21,22)23/h4-10,12H,1-3H3,(H,25,26).
What are the key properties of methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 430.81 g/mol, XLogP of 5.51, 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-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 76755372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).