ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C22H23ClIN3O6 — CID 3477206

IUPACethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C22H23ClIN3O6/c1-3-32-21(30)13-33-22-17(24)9-14(10-18(22)31-2)12-25-27-20(29)8-7-19(28)26-16-6-4-5-15(23)11-16/h4-6,9-12H,3,7-8,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyANKRXXPKDPONBQ-UHFFFAOYSA-N
MW587.80 g/mol
LogP3.76
Rot. Bonds11

About ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 3477206) has the molecular formula C22H23ClIN3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID3477206
Molecular FormulaC22H23ClIN3O6
Molecular Weight587.80 g/mol
Exact Mass587.03
IUPAC Nameethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C22H23ClIN3O6/c1-3-32-21(30)13-33-22-17(24)9-14(10-18(22)31-2)12-25-27-20(29)8-7-19(28)26-16-6-4-5-15(23)11-16/h4-6,9-12H,3,7-8,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyANKRXXPKDPONBQ-UHFFFAOYSA-N
XLogP3.76
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.80
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4273432
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3376080
ethyl 2-[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 5227195
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4654054
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126160895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 3477206) is ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is ANKRXXPKDPONBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClIN3O6/c1-3-32-21(30)13-33-22-17(24)9-14(10-18(22)31-2)12-25-27-20(29)8-7-19(28)26-16-6-4-5-15(23)11-16/h4-6,9-12H,3,7-8,13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 587.80 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3477206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).