ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C21H22BrN3O6 — CID 3990528

IUPACethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc1OC
InChIInChI=1S/C21H22BrN3O6/c1-3-30-21(28)13-31-17-9-8-14(10-18(17)29-2)12-23-25-20(27)11-19(26)24-16-7-5-4-6-15(16)22/h4-10,12H,3,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUGAFFINBFMTUMR-UHFFFAOYSA-N
MW492.33 g/mol
LogP2.88
Rot. Bonds10

About ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 3990528) has the molecular formula C21H22BrN3O6 and a molecular weight of 492.33 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID3990528
Molecular FormulaC21H22BrN3O6
Molecular Weight492.33 g/mol
Exact Mass491.07
IUPAC Nameethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc1OC
InChIInChI=1S/C21H22BrN3O6/c1-3-30-21(28)13-31-17-9-8-14(10-18(17)29-2)12-23-25-20(27)11-19(26)24-16-7-5-4-6-15(16)22/h4-10,12H,3,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUGAFFINBFMTUMR-UHFFFAOYSA-N
XLogP2.88
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 52.88
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3357338
ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
CID 4693234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 3990528) is ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc1OC.
What is the InChIKey of ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is UGAFFINBFMTUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O6/c1-3-30-21(28)13-31-17-9-8-14(10-18(17)29-2)12-23-25-20(27)11-19(26)24-16-7-5-4-6-15(16)22/h4-10,12H,3,11,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 492.33 g/mol, XLogP of 2.88, 10 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-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 3990528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).