methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate

C21H24N2O6 — CID 7700304

IUPACmethyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CO/N=C\c2ccc(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C21H24N2O6/c1-14(2)29-18-10-5-15(11-19(18)26-3)12-22-28-13-20(24)23-17-8-6-16(7-9-17)21(25)27-4/h5-12,14H,13H2,1-4H3,(H,23,24)/b22-12-
InChIKeyWYALJCQORABLOY-UUYOSTAYSA-N
MW400.43 g/mol
LogP3.26
Rot. Bonds9

About methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate

methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate (PubChem CID 7700304) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
PubChem CID7700304
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CO/N=C\c2ccc(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C21H24N2O6/c1-14(2)29-18-10-5-15(11-19(18)26-3)12-22-28-13-20(24)23-17-8-6-16(7-9-17)21(25)27-4/h5-12,14H,13H2,1-4H3,(H,23,24)/b22-12-
InChIKeyWYALJCQORABLOY-UUYOSTAYSA-N
XLogP3.26
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.26
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-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-cyanophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700326
N-(3-chloro-4-fluorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700193
N-(4-bromophenyl)-2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide
CID 7668804
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 7665044
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 7665174
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18225212
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 6909542
N-(2,5-dichlorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700247
N-(2-chloro-4-methylphenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700264
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-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate (CID 7700304) is methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CO/N=C\c2ccc(OC(C)C)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
The InChIKey is WYALJCQORABLOY-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14(2)29-18-10-5-15(11-19(18)26-3)12-22-28-13-20(24)23-17-8-6-16(7-9-17)21(25)27-4/h5-12,14H,13H2,1-4H3,(H,23,24)/b22-12-.
What are the key properties of methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate has a molecular weight of 400.43 g/mol, XLogP of 3.26, 9 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-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7700304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).