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

C19H19ClN2O6 — CID 7702814

IUPACmethyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CO/N=C\c2cc(Cl)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H19ClN2O6/c1-25-16-9-12(8-15(20)18(16)26-2)10-21-28-11-17(23)22-14-6-4-13(5-7-14)19(24)27-3/h4-10H,11H2,1-3H3,(H,22,23)/b21-10-
InChIKeyFEBIPFIDHNYLFW-FBHDLOMBSA-N
MW406.82 g/mol
LogP3.13
Rot. Bonds8

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

methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate (PubChem CID 7702814) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
PubChem CID7702814
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Namemethyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CO/N=C\c2cc(Cl)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H19ClN2O6/c1-25-16-9-12(8-15(20)18(16)26-2)10-21-28-11-17(23)22-14-6-4-13(5-7-14)19(24)27-3/h4-10H,11H2,1-3H3,(H,22,23)/b21-10-
InChIKeyFEBIPFIDHNYLFW-FBHDLOMBSA-N
XLogP3.13
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.13
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 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate
CID 7702965
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 3922392
methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7700304
2-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126373978
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7702948
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 6909542
2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)acetamide
CID 7706853
methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7706881
methyl 4-[(E)-[2-[4-(methylcarbamoyl)anilino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606413

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate (CID 7702814) is methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CO/N=C\c2cc(Cl)c(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The InChIKey is FEBIPFIDHNYLFW-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-25-16-9-12(8-15(20)18(16)26-2)10-21-28-11-17(23)22-14-6-4-13(5-7-14)19(24)27-3/h4-10H,11H2,1-3H3,(H,22,23)/b21-10-.
What are the key properties of methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate has a molecular weight of 406.82 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7702814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).