ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate

C23H22BrN3O6 — CID 126029459

IUPACethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
InChIInChI=1S/C23H22BrN3O6/c1-3-31-21(29)14-33-23-17(24)10-15(11-19(23)30-2)12-26-27-20(28)13-32-18-8-4-6-16-7-5-9-25-22(16)18/h4-12H,3,13-14H2,1-2H3,(H,27,28)/b26-12+
InChIKeyVIYHXCSLAOXEFH-RPPGKUMJSA-N
MW516.35 g/mol
LogP3.48
Rot. Bonds10

About ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126029459) has the molecular formula C23H22BrN3O6 and a molecular weight of 516.35 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126029459
Molecular FormulaC23H22BrN3O6
Molecular Weight516.35 g/mol
Exact Mass515.07
IUPAC Nameethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
InChIInChI=1S/C23H22BrN3O6/c1-3-31-21(29)14-33-23-17(24)10-15(11-19(23)30-2)12-26-27-20(28)13-32-18-8-4-6-16-7-5-9-25-22(16)18/h4-12H,3,13-14H2,1-2H3,(H,27,28)/b26-12+
InChIKeyVIYHXCSLAOXEFH-RPPGKUMJSA-N
XLogP3.48
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029696
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137063536
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 6898634
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030921
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126022963
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126025405
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029705
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126031075
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126029459) is ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VIYHXCSLAOXEFH-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H22BrN3O6/c1-3-31-21(29)14-33-23-17(24)10-15(11-19(23)30-2)12-26-27-20(28)13-32-18-8-4-6-16-7-5-9-25-22(16)18/h4-12H,3,13-14H2,1-2H3,(H,27,28)/b26-12+.
What are the key properties of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 516.35 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126029459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).