methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate

C17H15F3INO4 — CID 129038830

IUPACmethyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
SMILESCOC(=O)N(O)c1cccc(I)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C17H15F3INO4/c1-10-6-7-15(12(8-10)17(18,19)20)26-9-11-13(21)4-3-5-14(11)22(24)16(23)25-2/h3-8,24H,9H2,1-2H3
InChIKeyDBQQDHVRONUYDJ-UHFFFAOYSA-N
MW481.21 g/mol
LogP5.16
Rot. Bonds4

About methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate

methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate (PubChem CID 129038830) has the molecular formula C17H15F3INO4 and a molecular weight of 481.21 g/mol. Its IUPAC name is methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
PubChem CID129038830
Molecular FormulaC17H15F3INO4
Molecular Weight481.21 g/mol
Exact Mass481.00
IUPAC Namemethyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
SMILESCOC(=O)N(O)c1cccc(I)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C17H15F3INO4/c1-10-6-7-15(12(8-10)17(18,19)20)26-9-11-13(21)4-3-5-14(11)22(24)16(23)25-2/h3-8,24H,9H2,1-2H3
InChIKeyDBQQDHVRONUYDJ-UHFFFAOYSA-N
XLogP5.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.21
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 126587815
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-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 129038907
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
methyl N-[3-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 129039628
3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
CID 121367531

Frequently Asked Questions

What is the IUPAC name of methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate?
The IUPAC name of methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate (CID 129038830) is methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate is COC(=O)N(O)c1cccc(I)c1COc1ccc(C)cc1C(F)(F)F.
What is the InChIKey of methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate?
The InChIKey is DBQQDHVRONUYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3INO4/c1-10-6-7-15(12(8-10)17(18,19)20)26-9-11-13(21)4-3-5-14(11)22(24)16(23)25-2/h3-8,24H,9H2,1-2H3.
What are the key properties of methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate?
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate has a molecular weight of 481.21 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate is sourced from PubChem (CID 129038830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).