ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C21H21Cl2N3O6 — CID 3946821

IUPACethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OC
InChIInChI=1S/C21H21Cl2N3O6/c1-3-31-20(29)12-32-16-8-7-13(9-17(16)30-2)11-24-26-19(28)10-18(27)25-15-6-4-5-14(22)21(15)23/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyWGKYNGZETPHLIF-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.42
Rot. Bonds10

About ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 3946821) has the molecular formula C21H21Cl2N3O6 and a molecular weight of 482.32 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID3946821
Molecular FormulaC21H21Cl2N3O6
Molecular Weight482.32 g/mol
Exact Mass481.08
IUPAC Nameethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OC
InChIInChI=1S/C21H21Cl2N3O6/c1-3-31-20(29)12-32-16-8-7-13(9-17(16)30-2)11-24-26-19(28)10-18(27)25-15-6-4-5-14(22)21(15)23/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyWGKYNGZETPHLIF-UHFFFAOYSA-N
XLogP3.42
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 110341281
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 3379580
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126160483
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
N-(2,3-dichlorophenyl)-N'-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 124540731
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 3946821) is ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc1OC.
What is the InChIKey of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is WGKYNGZETPHLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O6/c1-3-31-20(29)12-32-16-8-7-13(9-17(16)30-2)11-24-26-19(28)10-18(27)25-15-6-4-5-14(22)21(15)23/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 482.32 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 3946821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).