methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate

C16H13Cl2NO3 — CID 6905599

IUPACmethyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C/c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Cl2NO3/c1-21-16(20)12-4-2-11(3-5-12)10-22-19-9-13-6-7-14(17)8-15(13)18/h2-9H,10H2,1H3/b19-9+
InChIKeyFOIBNRDSDGSYEH-DJKKODMXSA-N
MW338.19 g/mol
LogP4.33
Rot. Bonds5

About methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate

methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate (PubChem CID 6905599) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate
PubChem CID6905599
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Namemethyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C/c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Cl2NO3/c1-21-16(20)12-4-2-11(3-5-12)10-22-19-9-13-6-7-14(17)8-15(13)18/h2-9H,10H2,1H3/b19-9+
InChIKeyFOIBNRDSDGSYEH-DJKKODMXSA-N
XLogP4.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate (CID 6905599) is methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C/c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate?
The InChIKey is FOIBNRDSDGSYEH-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-21-16(20)12-4-2-11(3-5-12)10-22-19-9-13-6-7-14(17)8-15(13)18/h2-9H,10H2,1H3/b19-9+.
What are the key properties of methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate?
methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate has a molecular weight of 338.19 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-(2,4-dichlorophenyl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 6905599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).