methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate

C20H22N2O4 — CID 24581694

IUPACmethyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
SMILESCCCc1ccc(NC(=O)CO/N=C/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-4-15-7-11-18(12-8-15)22-19(23)14-26-21-13-16-5-9-17(10-6-16)20(24)25-2/h5-13H,3-4,14H2,1-2H3,(H,22,23)/b21-13+
InChIKeyQGRQSFCHVRXQDH-FYJGNVAPSA-N
MW354.41 g/mol
LogP3.41
Rot. Bonds8

About methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate

methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate (PubChem CID 24581694) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
PubChem CID24581694
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
SMILESCCCc1ccc(NC(=O)CO/N=C/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-4-15-7-11-18(12-8-15)22-19(23)14-26-21-13-16-5-9-17(10-6-16)20(24)25-2/h5-13H,3-4,14H2,1-2H3,(H,22,23)/b21-13+
InChIKeyQGRQSFCHVRXQDH-FYJGNVAPSA-N
XLogP3.41
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 6909542
methyl 4-[(E)-[2-[4-(methylcarbamoyl)anilino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606413
methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 51142359
ethyl 4-[[2-[(4-chlorophenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 2128037
methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
CID 40724039
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
CID 2084780
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073
methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7700304
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-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 2110077

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate (CID 24581694) is methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate is CCCc1ccc(NC(=O)CO/N=C/c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate?
The InChIKey is QGRQSFCHVRXQDH-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-4-15-7-11-18(12-8-15)22-19(23)14-26-21-13-16-5-9-17(10-6-16)20(24)25-2/h5-13H,3-4,14H2,1-2H3,(H,22,23)/b21-13+.
What are the key properties of methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate?
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate is sourced from PubChem (CID 24581694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).