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

C20H21ClN2O6 — CID 7702965

IUPACmethyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CO/N=C\c2cc(Cl)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H21ClN2O6/c1-12-5-6-14(20(25)28-4)9-16(12)23-18(24)11-29-22-10-13-7-15(21)19(27-3)17(8-13)26-2/h5-10H,11H2,1-4H3,(H,23,24)/b22-10-
InChIKeyXTXJDVNWGGIYKZ-YVNNLAQVSA-N
MW420.85 g/mol
LogP3.44
Rot. Bonds8

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

methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 7702965) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate
PubChem CID7702965
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Namemethyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CO/N=C\c2cc(Cl)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H21ClN2O6/c1-12-5-6-14(20(25)28-4)9-16(12)23-18(24)11-29-22-10-13-7-15(21)19(27-3)17(8-13)26-2/h5-10H,11H2,1-4H3,(H,23,24)/b22-10-
InChIKeyXTXJDVNWGGIYKZ-YVNNLAQVSA-N
XLogP3.44
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.44
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'}

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Related Compounds

methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7702948
methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7706881
2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxy-N-(2-methoxyphenyl)acetamide
CID 7706874
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)acetamide
CID 7706853
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 3922392
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126169569
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316108

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate (CID 7702965) is methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CO/N=C\c2cc(Cl)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is XTXJDVNWGGIYKZ-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-12-5-6-14(20(25)28-4)9-16(12)23-18(24)11-29-22-10-13-7-15(21)19(27-3)17(8-13)26-2/h5-10H,11H2,1-4H3,(H,23,24)/b22-10-.
What are the key properties of methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 420.85 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7702965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).