methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate

C17H15IN2O4 — CID 6909542

IUPACmethyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C17H15IN2O4/c1-23-17(22)13-4-2-12(3-5-13)10-19-24-11-16(21)20-15-8-6-14(18)7-9-15/h2-10H,11H2,1H3,(H,20,21)/b19-10+
InChIKeyFZKWIFFMMMKUFM-VXLYETTFSA-N
MW438.22 g/mol
LogP3.07
Rot. Bonds6

About methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 6909542) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
PubChem CID6909542
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Namemethyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C17H15IN2O4/c1-23-17(22)13-4-2-12(3-5-13)10-19-24-11-16(21)20-15-8-6-14(18)7-9-15/h2-10H,11H2,1H3,(H,20,21)/b19-10+
InChIKeyFZKWIFFMMMKUFM-VXLYETTFSA-N
XLogP3.07
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-[4-(methylcarbamoyl)anilino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606413
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
CID 24581694
methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 51142359
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
CID 2084780
methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7700304
ethyl 4-[[2-[(4-chlorophenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 2128037
4-[[2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]benzamide
CID 7705350
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 2109757
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073
methyl 4-[[[2-(4-iodophenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 1381755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate (CID 6909542) is methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/OCC(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is FZKWIFFMMMKUFM-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-23-17(22)13-4-2-12(3-5-13)10-19-24-11-16(21)20-15-8-6-14(18)7-9-15/h2-10H,11H2,1H3,(H,20,21)/b19-10+.
What are the key properties of methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 438.22 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 6909542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).