methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate

C18H18F3NO4 — CID 129039628

IUPACmethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1ccc(C(F)(F)F)cc1COc1ccc(C)cc1C
InChIInChI=1S/C18H18F3NO4/c1-11-4-7-16(12(2)8-11)26-10-13-9-14(18(19,20)21)5-6-15(13)22(24)17(23)25-3/h4-9,24H,10H2,1-3H3
InChIKeyMNKBHDIUXNXCSB-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.86
Rot. Bonds4

About methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate

methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate (PubChem CID 129039628) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
PubChem CID129039628
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Namemethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1ccc(C(F)(F)F)cc1COc1ccc(C)cc1C
InChIInChI=1S/C18H18F3NO4/c1-11-4-7-16(12(2)8-11)26-10-13-9-14(18(19,20)21)5-6-15(13)22(24)17(23)25-3/h4-9,24H,10H2,1-3H3
InChIKeyMNKBHDIUXNXCSB-UHFFFAOYSA-N
XLogP4.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-hydroxycarbamate
CID 126588583
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethylphenyl]-N-hydroxycarbamothioate
CID 129039812
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-ethenylphenyl]-N-hydroxycarbamate
CID 129040587
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]-N-hydroxycarbamothioate
CID 129039743
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methylphenyl]-N-hydroxycarbamothioate
CID 129039560
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
1-[5-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039381
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate (CID 129039628) is methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate is COC(=O)N(O)c1ccc(C(F)(F)F)cc1COc1ccc(C)cc1C.
What is the InChIKey of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate?
The InChIKey is MNKBHDIUXNXCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-11-4-7-16(12(2)8-11)26-10-13-9-14(18(19,20)21)5-6-15(13)22(24)17(23)25-3/h4-9,24H,10H2,1-3H3.
What are the key properties of methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate?
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate has a molecular weight of 369.34 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 129039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).