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

C18H19BrFNO4 — CID 126589309

IUPACmethyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1cc(F)c(OCc2c(Br)cccc2N(O)C(=O)OC)cc1C
InChIInChI=1S/C18H19BrFNO4/c1-4-12-9-15(20)17(8-11(12)2)25-10-13-14(19)6-5-7-16(13)21(23)18(22)24-3/h5-9,23H,4,10H2,1-3H3
InChIKeyAYQOKRITPNTNQN-UHFFFAOYSA-N
MW412.26 g/mol
LogP5.00
Rot. Bonds5

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

methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate (PubChem CID 126589309) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
PubChem CID126589309
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Namemethyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1cc(F)c(OCc2c(Br)cccc2N(O)C(=O)OC)cc1C
InChIInChI=1S/C18H19BrFNO4/c1-4-12-9-15(20)17(8-11(12)2)25-10-13-14(19)6-5-7-16(13)21(23)18(22)24-3/h5-9,23H,4,10H2,1-3H3
InChIKeyAYQOKRITPNTNQN-UHFFFAOYSA-N
XLogP5.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.26
LogP ≤ 55.00
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-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
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-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-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate
CID 129039072
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate (CID 126589309) is methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate is CCc1cc(F)c(OCc2c(Br)cccc2N(O)C(=O)OC)cc1C.
What is the InChIKey of methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
The InChIKey is AYQOKRITPNTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-4-12-9-15(20)17(8-11(12)2)25-10-13-14(19)6-5-7-16(13)21(23)18(22)24-3/h5-9,23H,4,10H2,1-3H3.
What are the key properties of methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate has a molecular weight of 412.26 g/mol, XLogP of 5.00, 5 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-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 126589309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).