(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid

C19H16Cl3NO4 — CID 172967263

IUPAC(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
SMILESCCO/N=C(/C(=O)O)c1ccccc1COc1cccc(C=C(Cl)Cl)c1Cl
InChIInChI=1S/C19H16Cl3NO4/c1-2-27-23-18(19(24)25)14-8-4-3-6-13(14)11-26-15-9-5-7-12(17(15)22)10-16(20)21/h3-10H,2,11H2,1H3,(H,24,25)/b23-18+
InChIKeyGTQBVKVXFOZNEW-PTGBLXJZSA-N
MW428.70 g/mol
LogP5.52
Rot. Bonds8

About (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid

(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid (PubChem CID 172967263) has the molecular formula C19H16Cl3NO4 and a molecular weight of 428.70 g/mol. Its IUPAC name is (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
PubChem CID172967263
Molecular FormulaC19H16Cl3NO4
Molecular Weight428.70 g/mol
Exact Mass427.01
IUPAC Name(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
SMILESCCO/N=C(/C(=O)O)c1ccccc1COc1cccc(C=C(Cl)Cl)c1Cl
InChIInChI=1S/C19H16Cl3NO4/c1-2-27-23-18(19(24)25)14-8-4-3-6-13(14)11-26-15-9-5-7-12(17(15)22)10-16(20)21/h3-10H,2,11H2,1H3,(H,24,25)/b23-18+
InChIKeyGTQBVKVXFOZNEW-PTGBLXJZSA-N
XLogP5.52
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 55.52
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'}

Analyze (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
CID 173109670
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 53394940
(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
2-ethoxyimino-2-[2-(phenoxymethyl)phenyl]acetyl chloride
CID 54129940
methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87559356
methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 86648080
methyl 2-[2-[[5-bromo-2-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 91410804
(2Z)-2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-ethoxyimino-N-methylacetamide
CID 22415752
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-ethoxyiminoacetamide
CID 74017841
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754
methyl 2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90963978

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
The IUPAC name of (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid (CID 172967263) is (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
The canonical SMILES for (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid is CCO/N=C(/C(=O)O)c1ccccc1COc1cccc(C=C(Cl)Cl)c1Cl.
What is the InChIKey of (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
The InChIKey is GTQBVKVXFOZNEW-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H16Cl3NO4/c1-2-27-23-18(19(24)25)14-8-4-3-6-13(14)11-26-15-9-5-7-12(17(15)22)10-16(20)21/h3-10H,2,11H2,1H3,(H,24,25)/b23-18+.
What are the key properties of (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid has a molecular weight of 428.70 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid is sourced from PubChem (CID 172967263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).