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

C19H17BrCl2N2O3 — CID 90720391

IUPAC2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1COc1ccc(C=C(Cl)Cl)cc1Br
InChIInChI=1S/C19H17BrCl2N2O3/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)
InChIKeyZRVBQAUHKUOESS-UHFFFAOYSA-N
MW472.17 g/mol
LogP4.90
Rot. Bonds7

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

2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 90720391) has the molecular formula C19H17BrCl2N2O3 and a molecular weight of 472.17 g/mol. Its IUPAC name is 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID90720391
Molecular FormulaC19H17BrCl2N2O3
Molecular Weight472.17 g/mol
Exact Mass469.98
IUPAC Name2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1COc1ccc(C=C(Cl)Cl)cc1Br
InChIInChI=1S/C19H17BrCl2N2O3/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)
InChIKeyZRVBQAUHKUOESS-UHFFFAOYSA-N
XLogP4.90
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.17
LogP ≤ 54.90
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-dibromoethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720124
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87558866
methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 86648080
methyl (2E)-2-[2-[[5-(2,2-dichloroethenyl)-2-methoxyphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558083
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
methyl 2-[2-[[5-bromo-2-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 91410804
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
2-[2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54236155

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 90720391) is 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1COc1ccc(C=C(Cl)Cl)cc1Br.
What is the InChIKey of 2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is ZRVBQAUHKUOESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O3/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-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 472.17 g/mol, XLogP of 4.90, 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-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 90720391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).