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

C18H20BrNO4 — CID 126588747

IUPACmethyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1cc(Br)c(OCc2ccccc2N(O)C(=O)OC)cc1C
InChIInChI=1S/C18H20BrNO4/c1-4-13-10-15(19)17(9-12(13)2)24-11-14-7-5-6-8-16(14)20(22)18(21)23-3/h5-10,22H,4,11H2,1-3H3
InChIKeyPLZDTGSEGYPXCS-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.86
Rot. Bonds5

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

methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate (PubChem CID 126588747) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
PubChem CID126588747
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Namemethyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1cc(Br)c(OCc2ccccc2N(O)C(=O)OC)cc1C
InChIInChI=1S/C18H20BrNO4/c1-4-13-10-15(19)17(9-12(13)2)24-11-14-7-5-6-8-16(14)20(22)18(21)23-3/h5-10,22H,4,11H2,1-3H3
InChIKeyPLZDTGSEGYPXCS-UHFFFAOYSA-N
XLogP4.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
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-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 126587835
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-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
methyl N-methyl-N-[2-[(2-methylphenoxy)methyl]phenyl]carbamate
CID 20667664

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate (CID 126588747) is methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate is CCc1cc(Br)c(OCc2ccccc2N(O)C(=O)OC)cc1C.
What is the InChIKey of methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
The InChIKey is PLZDTGSEGYPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-4-13-10-15(19)17(9-12(13)2)24-11-14-7-5-6-8-16(14)20(22)18(21)23-3/h5-10,22H,4,11H2,1-3H3.
What are the key properties of methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate?
methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate has a molecular weight of 394.27 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 126588747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).