[4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C20H19N3O6 — CID 9316660

IUPAC[4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C#N)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H19N3O6/c1-13(24)29-20-17(26-2)8-15(9-18(20)27-3)11-22-23-19(25)12-28-16-6-4-14(10-21)5-7-16/h4-9,11H,12H2,1-3H3,(H,23,25)/b22-11-
InChIKeyWLHOOYNCZLVGAI-JJFYIABZSA-N
MW397.39 g/mol
LogP2.03
Rot. Bonds8

About [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 9316660) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID9316660
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C#N)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H19N3O6/c1-13(24)29-20-17(26-2)8-15(9-18(20)27-3)11-22-23-19(25)12-28-16-6-4-14(10-21)5-7-16/h4-9,11H,12H2,1-3H3,(H,23,25)/b22-11-
InChIKeyWLHOOYNCZLVGAI-JJFYIABZSA-N
XLogP2.03
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.03
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethoxy-4-[(E)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 24561033
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 7326687
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316108
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4236788
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19190208
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315897
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 6910962

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 9316660) is [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=N\NC(=O)COc2ccc(C#N)cc2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is WLHOOYNCZLVGAI-JJFYIABZSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-13(24)29-20-17(26-2)8-15(9-18(20)27-3)11-22-23-19(25)12-28-16-6-4-14(10-21)5-7-16/h4-9,11H,12H2,1-3H3,(H,23,25)/b22-11-.
What are the key properties of [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 397.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-cyanophenoxy)acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 9316660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).