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

C24H28IN3O6 — CID 3376080

IUPACethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C24H28IN3O6/c1-5-33-23(31)14-34-24-18(25)11-17(12-20(24)32-4)13-26-28-22(30)10-9-21(29)27-19-8-6-7-15(2)16(19)3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyWDCNVBMWZDJKNQ-UHFFFAOYSA-N
MW581.41 g/mol
LogP3.73
Rot. Bonds11

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

ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 3376080) has the molecular formula C24H28IN3O6 and a molecular weight of 581.41 g/mol. Its IUPAC name is ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID3376080
Molecular FormulaC24H28IN3O6
Molecular Weight581.41 g/mol
Exact Mass581.10
IUPAC Nameethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C24H28IN3O6/c1-5-33-23(31)14-34-24-18(25)11-17(12-20(24)32-4)13-26-28-22(30)10-9-21(29)27-19-8-6-7-15(2)16(19)3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyWDCNVBMWZDJKNQ-UHFFFAOYSA-N
XLogP3.73
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.41
LogP ≤ 53.73
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-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 5227195
ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3477206
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126270773
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126165535
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126164555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 3376080) is ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1OC.
What is the InChIKey of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is WDCNVBMWZDJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN3O6/c1-5-33-23(31)14-34-24-18(25)11-17(12-20(24)32-4)13-26-28-22(30)10-9-21(29)27-19-8-6-7-15(2)16(19)3/h6-8,11-13H,5,9-10,14H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 581.41 g/mol, XLogP of 3.73, 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-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3376080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).