methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate

C19H16Cl3NO4 — CID 86648080

IUPACmethyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(\C(=O)OC)c1ccccc1COc1ccc(C=C(Cl)Cl)cc1Cl
InChIInChI=1S/C19H16Cl3NO4/c1-25-19(24)18(23-26-2)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/b23-18-
InChIKeyGLPDEZBVSVUJCX-NKFKGCMQSA-N
MW428.70 g/mol
LogP5.22
Rot. Bonds7

About methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate

methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate (PubChem CID 86648080) has the molecular formula C19H16Cl3NO4 and a molecular weight of 428.70 g/mol. Its IUPAC name is methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
PubChem CID86648080
Molecular FormulaC19H16Cl3NO4
Molecular Weight428.70 g/mol
Exact Mass427.01
IUPAC Namemethyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(\C(=O)OC)c1ccccc1COc1ccc(C=C(Cl)Cl)cc1Cl
InChIInChI=1S/C19H16Cl3NO4/c1-25-19(24)18(23-26-2)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/b23-18-
InChIKeyGLPDEZBVSVUJCX-NKFKGCMQSA-N
XLogP5.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 55.22
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 (2E)-2-[2-[[5-(2,2-dichloroethenyl)-2-methoxyphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558083
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391
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
(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
methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87559356
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
methyl 2-[2-[(3-formylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 142667829
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate (CID 86648080) is methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate is CO/N=C(\C(=O)OC)c1ccccc1COc1ccc(C=C(Cl)Cl)cc1Cl.
What is the InChIKey of methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is GLPDEZBVSVUJCX-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H16Cl3NO4/c1-25-19(24)18(23-26-2)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/b23-18-.
What are the key properties of methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 428.70 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 86648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).