methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate

C19H20BrF2NO4 — CID 126588187

IUPACmethyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1cc(C(F)F)c(OCc2c(Br)cccc2N(O)C(=O)OC)cc1C
InChIInChI=1S/C19H20BrF2NO4/c1-4-12-9-13(18(21)22)17(8-11(12)2)27-10-14-15(20)6-5-7-16(14)23(25)19(24)26-3/h5-9,18,25H,4,10H2,1-3H3
InChIKeyJPXFGXLWMOQSPR-UHFFFAOYSA-N
MW444.27 g/mol
LogP5.80
Rot. Bonds6

About methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate

methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate (PubChem CID 126588187) has the molecular formula C19H20BrF2NO4 and a molecular weight of 444.27 g/mol. Its IUPAC name is methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
PubChem CID126588187
Molecular FormulaC19H20BrF2NO4
Molecular Weight444.27 g/mol
Exact Mass443.05
IUPAC Namemethyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1cc(C(F)F)c(OCc2c(Br)cccc2N(O)C(=O)OC)cc1C
InChIInChI=1S/C19H20BrF2NO4/c1-4-12-9-13(18(21)22)17(8-11(12)2)27-10-14-15(20)6-5-7-16(14)23(25)19(24)26-3/h5-9,18,25H,4,10H2,1-3H3
InChIKeyJPXFGXLWMOQSPR-UHFFFAOYSA-N
XLogP5.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 55.80
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-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate
CID 129039072
methyl N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 126587835
methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588747
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[[2-(difluoromethyl)-4-sulfanylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 144933539
methyl N-[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587825
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 129038907

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate (CID 126588187) is methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate is CCc1cc(C(F)F)c(OCc2c(Br)cccc2N(O)C(=O)OC)cc1C.
What is the InChIKey of methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate?
The InChIKey is JPXFGXLWMOQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2NO4/c1-4-12-9-13(18(21)22)17(8-11(12)2)27-10-14-15(20)6-5-7-16(14)23(25)19(24)26-3/h5-9,18,25H,4,10H2,1-3H3.
What are the key properties of methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate?
methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate has a molecular weight of 444.27 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 126588187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).