methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate

C20H22BrNO4 — CID 129038845

IUPACmethyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-12-9-17(21)19(10-13(12)2)26-11-16-15(14-7-8-14)5-4-6-18(16)22(24)20(23)25-3/h4-6,9-10,14,24H,7-8,11H2,1-3H3
InChIKeyZFHMNXBDHGSTLM-UHFFFAOYSA-N
MW420.30 g/mol
LogP5.48
Rot. Bonds5

About methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate

methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate (PubChem CID 129038845) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
PubChem CID129038845
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-12-9-17(21)19(10-13(12)2)26-11-16-15(14-7-8-14)5-4-6-18(16)22(24)20(23)25-3/h4-6,9-10,14,24H,7-8,11H2,1-3H3
InChIKeyZFHMNXBDHGSTLM-UHFFFAOYSA-N
XLogP5.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.48
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-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804
1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039023
N-[3-cyclopropyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126588218
methyl N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethoxyphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate;bis(methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate)
CID 162117501
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
methyl N-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 129038769
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
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-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588747
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-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate (CID 129038845) is methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate is COC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1Br.
What is the InChIKey of methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate?
The InChIKey is ZFHMNXBDHGSTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-12-9-17(21)19(10-13(12)2)26-11-16-15(14-7-8-14)5-4-6-18(16)22(24)20(23)25-3/h4-6,9-10,14,24H,7-8,11H2,1-3H3.
What are the key properties of methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate?
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate has a molecular weight of 420.30 g/mol, XLogP of 5.48, 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-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate is sourced from PubChem (CID 129038845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).