ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C23H26BrN3O6 — CID 3966983

IUPACethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)cc1OC
InChIInChI=1S/C23H26BrN3O6/c1-4-16-8-6-7-9-18(16)26-20(28)12-21(29)27-25-13-15-10-17(24)23(19(11-15)31-3)33-14-22(30)32-5-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyXNJANQGQGYGBRE-UHFFFAOYSA-N
MW520.38 g/mol
LogP3.44
Rot. Bonds11

About ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 3966983) has the molecular formula C23H26BrN3O6 and a molecular weight of 520.38 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID3966983
Molecular FormulaC23H26BrN3O6
Molecular Weight520.38 g/mol
Exact Mass519.10
IUPAC Nameethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)cc1OC
InChIInChI=1S/C23H26BrN3O6/c1-4-16-8-6-7-9-18(16)26-20(28)12-21(29)27-25-13-15-10-17(24)23(19(11-15)31-3)33-14-22(30)32-5-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyXNJANQGQGYGBRE-UHFFFAOYSA-N
XLogP3.44
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 53.44
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'}

Analyze ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
N-(2-ethylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3643210
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 3966983) is ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccccc2CC)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is XNJANQGQGYGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O6/c1-4-16-8-6-7-9-18(16)26-20(28)12-21(29)27-25-13-15-10-17(24)23(19(11-15)31-3)33-14-22(30)32-5-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 520.38 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3966983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).