methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate

C20H19Cl2NO4 — CID 87559356

IUPACmethyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1c(C)cccc1C=C(Cl)Cl
InChIInChI=1S/C20H19Cl2NO4/c1-13-7-6-9-14(11-17(21)22)19(13)27-12-15-8-4-5-10-16(15)18(23-26-3)20(24)25-2/h4-11H,12H2,1-3H3/b23-18+
InChIKeyJFCUERSTEIEITM-PTGBLXJZSA-N
MW408.28 g/mol
LogP4.87
Rot. Bonds7

About methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate (PubChem CID 87559356) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
PubChem CID87559356
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Namemethyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1c(C)cccc1C=C(Cl)Cl
InChIInChI=1S/C20H19Cl2NO4/c1-13-7-6-9-14(11-17(21)22)19(13)27-12-15-8-4-5-10-16(15)18(23-26-3)20(24)25-2/h4-11H,12H2,1-3H3/b23-18+
InChIKeyJFCUERSTEIEITM-PTGBLXJZSA-N
XLogP4.87
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
methyl 2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90963978
methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558796
methyl 2-[2-[[5-bromo-2-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 91410804
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
(2E)-2-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-N-ethyl-2-methoxyiminoacetamide
CID 18983978
methyl 2-methoxyimino-2-[2-[(2-prop-1-enylphenoxy)methyl]phenyl]acetate
CID 139669238
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
(2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetyl chloride
CID 15300766
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate (CID 87559356) is methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)cccc1C=C(Cl)Cl.
What is the InChIKey of methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is JFCUERSTEIEITM-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-13-7-6-9-14(11-17(21)22)19(13)27-12-15-8-4-5-10-16(15)18(23-26-3)20(24)25-2/h4-11H,12H2,1-3H3/b23-18+.
What are the key properties of methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 408.28 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 87559356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).