ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate

C21H21BrClN3O5 — CID 3951717

IUPACethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C21H21BrClN3O5/c1-3-30-21(29)12-31-18-7-5-14(8-16(18)22)11-24-26-20(28)10-19(27)25-15-6-4-13(2)17(23)9-15/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZXWAXLGFIMQZGC-UHFFFAOYSA-N
MW510.77 g/mol
LogP3.83
Rot. Bonds9

About ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3951717) has the molecular formula C21H21BrClN3O5 and a molecular weight of 510.77 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3951717
Molecular FormulaC21H21BrClN3O5
Molecular Weight510.77 g/mol
Exact Mass509.04
IUPAC Nameethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C21H21BrClN3O5/c1-3-30-21(29)12-31-18-7-5-14(8-16(18)22)11-24-26-20(28)10-19(27)25-15-6-4-13(2)17(23)9-15/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZXWAXLGFIMQZGC-UHFFFAOYSA-N
XLogP3.83
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.77
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126268263
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3449598
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 4680319
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxyphenyl)methylideneamino]propanediamide
CID 3943298
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-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3951717) is ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is ZXWAXLGFIMQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O5/c1-3-30-21(29)12-31-18-7-5-14(8-16(18)22)11-24-26-20(28)10-19(27)25-15-6-4-13(2)17(23)9-15/h4-9,11H,3,10,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 510.77 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3951717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).