methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate

C20H21ClN2O6 — CID 7706881

IUPACmethyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
SMILESCCOc1c(Cl)cc(/C=N\OCC(=O)Nc2ccccc2C(=O)OC)cc1OC
InChIInChI=1S/C20H21ClN2O6/c1-4-28-19-15(21)9-13(10-17(19)26-2)11-22-29-12-18(24)23-16-8-6-5-7-14(16)20(25)27-3/h5-11H,4,12H2,1-3H3,(H,23,24)/b22-11-
InChIKeyKSYSRKRXPWYTKH-JJFYIABZSA-N
MW420.85 g/mol
LogP3.52
Rot. Bonds9

About methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate

methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate (PubChem CID 7706881) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
PubChem CID7706881
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
SMILESCCOc1c(Cl)cc(/C=N\OCC(=O)Nc2ccccc2C(=O)OC)cc1OC
InChIInChI=1S/C20H21ClN2O6/c1-4-28-19-15(21)9-13(10-17(19)26-2)11-22-29-12-18(24)23-16-8-6-5-7-14(16)20(25)27-3/h5-11H,4,12H2,1-3H3,(H,23,24)/b22-11-
InChIKeyKSYSRKRXPWYTKH-JJFYIABZSA-N
XLogP3.52
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxy-N-(2-methoxyphenyl)acetamide
CID 7706874
2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)acetamide
CID 7706853
2-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126373978
methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate
CID 7702965
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
2-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 126381158
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 3922392
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 28913373
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
methyl 2-[[2-(2-chloro-4-cyano-6-methoxyphenoxy)acetyl]amino]benzoate
CID 7893243
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate (CID 7706881) is methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate is CCOc1c(Cl)cc(/C=N\OCC(=O)Nc2ccccc2C(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The InChIKey is KSYSRKRXPWYTKH-JJFYIABZSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-4-28-19-15(21)9-13(10-17(19)26-2)11-22-29-12-18(24)23-16-8-6-5-7-14(16)20(25)27-3/h5-11H,4,12H2,1-3H3,(H,23,24)/b22-11-.
What are the key properties of methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate has a molecular weight of 420.85 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7706881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).