ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate

C24H28IN3O6 — CID 3312863

IUPACethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C24H28IN3O6/c1-4-32-20-13-17(12-19(25)24(20)34-15-23(31)33-5-2)14-26-28-22(30)11-10-21(29)27-18-8-6-16(3)7-9-18/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyMIPJIPCZRXTQBI-UHFFFAOYSA-N
MW581.41 g/mol
LogP3.81
Rot. Bonds12

About ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3312863) has the molecular formula C24H28IN3O6 and a molecular weight of 581.41 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3312863
Molecular FormulaC24H28IN3O6
Molecular Weight581.41 g/mol
Exact Mass581.10
IUPAC Nameethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C24H28IN3O6/c1-4-32-20-13-17(12-19(25)24(20)34-15-23(31)33-5-2)14-26-28-22(30)11-10-21(29)27-18-8-6-16(3)7-9-18/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyMIPJIPCZRXTQBI-UHFFFAOYSA-N
XLogP3.81
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.41
LogP ≤ 53.81
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-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]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
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3477206
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3376080
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126252847
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3312863) is ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(C)cc2)cc1OCC.
What is the InChIKey of ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is MIPJIPCZRXTQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN3O6/c1-4-32-20-13-17(12-19(25)24(20)34-15-23(31)33-5-2)14-26-28-22(30)11-10-21(29)27-18-8-6-16(3)7-9-18/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 581.41 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3312863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).