(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide

C20H20Br2N2O3 — CID 87558866

IUPAC(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C=C(Br)Br)cc1C
InChIInChI=1S/C20H20Br2N2O3/c1-13-10-14(11-18(21)22)8-9-17(13)27-12-15-6-4-5-7-16(15)19(24-26-3)20(25)23-2/h4-11H,12H2,1-3H3,(H,23,25)/b24-19+
InChIKeyQYBNDAAZXDDGAU-LYBHJNIJSA-N
MW496.20 g/mol
LogP4.76
Rot. Bonds7

About (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 87558866) has the molecular formula C20H20Br2N2O3 and a molecular weight of 496.20 g/mol. Its IUPAC name is (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID87558866
Molecular FormulaC20H20Br2N2O3
Molecular Weight496.20 g/mol
Exact Mass493.98
IUPAC Name(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C=C(Br)Br)cc1C
InChIInChI=1S/C20H20Br2N2O3/c1-13-10-14(11-18(21)22)8-9-17(13)27-12-15-6-4-5-7-16(15)19(24-26-3)20(25)23-2/h4-11H,12H2,1-3H3,(H,23,25)/b24-19+
InChIKeyQYBNDAAZXDDGAU-LYBHJNIJSA-N
XLogP4.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 54.76
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-[(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
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391
(2Z)-2-[2-[[(E)-2-[3-(2,2-dibromoethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 140557349
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
(2Z)-2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-ethoxyimino-N-methylacetamide
CID 22415752
(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
CID 22878398
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 87558866) is (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C=C(Br)Br)cc1C.
What is the InChIKey of (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is QYBNDAAZXDDGAU-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H20Br2N2O3/c1-13-10-14(11-18(21)22)8-9-17(13)27-12-15-6-4-5-7-16(15)19(24-26-3)20(25)23-2/h4-11H,12H2,1-3H3,(H,23,25)/b24-19+.
What are the key properties of (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 496.20 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[4-(2,2-dibromoethenyl)-2-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 87558866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).