2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide

C19H17Br3N2O3 — CID 90720124

IUPAC2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1COc1ccc(C=C(Br)Br)cc1Br
InChIInChI=1S/C19H17Br3N2O3/c1-23-19(25)18(24-26-2)14-6-4-3-5-13(14)11-27-16-8-7-12(9-15(16)20)10-17(21)22/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyGALLRGSDWOKUJX-UHFFFAOYSA-N
MW561.07 g/mol
LogP5.21
Rot. Bonds7

About 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 90720124) has the molecular formula C19H17Br3N2O3 and a molecular weight of 561.07 g/mol. Its IUPAC name is 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID90720124
Molecular FormulaC19H17Br3N2O3
Molecular Weight561.07 g/mol
Exact Mass557.88
IUPAC Name2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1COc1ccc(C=C(Br)Br)cc1Br
InChIInChI=1S/C19H17Br3N2O3/c1-23-19(25)18(24-26-2)14-6-4-3-5-13(14)11-27-16-8-7-12(9-15(16)20)10-17(21)22/h3-10H,11H2,1-2H3,(H,23,25)
InChIKeyGALLRGSDWOKUJX-UHFFFAOYSA-N
XLogP5.21
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.07
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391
(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87558866
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 140557349
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 86648080
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
(2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide;methyl (2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 172928235

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 90720124) is 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1COc1ccc(C=C(Br)Br)cc1Br.
What is the InChIKey of 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is GALLRGSDWOKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br3N2O3/c1-23-19(25)18(24-26-2)14-6-4-3-5-13(14)11-27-16-8-7-12(9-15(16)20)10-17(21)22/h3-10H,11H2,1-2H3,(H,23,25).
What are the key properties of 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 561.07 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-bromo-4-(2,2-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 90720124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).