methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate

C19H16Cl3NO4 — CID 87558796

IUPACmethyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1ccc(C=C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl3NO4/c1-25-19(24)18(23-26-2)15-6-4-3-5-13(15)11-27-14-8-7-12(9-17(21)22)16(20)10-14/h3-10H,11H2,1-2H3/b23-18+
InChIKeySBFXHNRNUIMAJF-PTGBLXJZSA-N
MW428.70 g/mol
LogP5.22
Rot. Bonds7

About methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate (PubChem CID 87558796) has the molecular formula C19H16Cl3NO4 and a molecular weight of 428.70 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
PubChem CID87558796
Molecular FormulaC19H16Cl3NO4
Molecular Weight428.70 g/mol
Exact Mass427.01
IUPAC Namemethyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1ccc(C=C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl3NO4/c1-25-19(24)18(23-26-2)15-6-4-3-5-13(15)11-27-14-8-7-12(9-17(21)22)16(20)10-14/h3-10H,11H2,1-2H3/b23-18+
InChIKeySBFXHNRNUIMAJF-PTGBLXJZSA-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 2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90963978
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
methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 86648080
methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87559356
methyl (2E)-2-[2-[[5-(2,2-dichloroethenyl)-2-methoxyphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558083
methyl 2-[2-[(3-formylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 142667829
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 87774853
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate (CID 87558796) is methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1COc1ccc(C=C(Cl)Cl)c(Cl)c1.
What is the InChIKey of methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is SBFXHNRNUIMAJF-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H16Cl3NO4/c1-25-19(24)18(23-26-2)15-6-4-3-5-13(15)11-27-14-8-7-12(9-17(21)22)16(20)10-14/h3-10H,11H2,1-2H3/b23-18+.
What are the key properties of methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[3-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 (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 87558796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).