ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

C22H23ClIN3O6 — CID 3924316

IUPACethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc1OCC
InChIInChI=1S/C22H23ClIN3O6/c1-3-31-18-10-14(9-16(24)22(18)33-13-21(30)32-4-2)12-25-27-20(29)11-19(28)26-17-8-6-5-7-15(17)23/h5-10,12H,3-4,11,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyICZUGBOADYBPGD-UHFFFAOYSA-N
MW587.80 g/mol
LogP3.76
Rot. Bonds11

About ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 3924316) has the molecular formula C22H23ClIN3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
PubChem CID3924316
Molecular FormulaC22H23ClIN3O6
Molecular Weight587.80 g/mol
Exact Mass587.03
IUPAC Nameethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc1OCC
InChIInChI=1S/C22H23ClIN3O6/c1-3-31-18-10-14(9-16(24)22(18)33-13-21(30)32-4-2)12-25-27-20(29)11-19(28)26-17-8-6-5-7-15(17)23/h5-10,12H,3-4,11,13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyICZUGBOADYBPGD-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 4537992
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 5253284
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 3643750
ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 4541109
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 3924316) is ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc1OCC.
What is the InChIKey of ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The InChIKey is ICZUGBOADYBPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClIN3O6/c1-3-31-18-10-14(9-16(24)22(18)33-13-21(30)32-4-2)12-25-27-20(29)11-19(28)26-17-8-6-5-7-15(17)23/h5-10,12H,3-4,11,13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]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-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 3924316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).