1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide

C19H19NO5 — CID 89314009

IUPAC1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide
SMILESCCOC(=O)c1ccc(C=[N+]([O-])c2ccc(OCC)cc2C=O)cc1
InChIInChI=1S/C19H19NO5/c1-3-24-17-9-10-18(16(11-17)13-21)20(23)12-14-5-7-15(8-6-14)19(22)25-4-2/h5-13H,3-4H2,1-2H3
InChIKeyZPKDETWUZGCWEA-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.34
Rot. Bonds7

About 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide

1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide (PubChem CID 89314009) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide.

Molecular Properties

Compound Name1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide
PubChem CID89314009
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide
SMILESCCOC(=O)c1ccc(C=[N+]([O-])c2ccc(OCC)cc2C=O)cc1
InChIInChI=1S/C19H19NO5/c1-3-24-17-9-10-18(16(11-17)13-21)20(23)12-14-5-7-15(8-6-14)19(22)25-4-2/h5-13H,3-4H2,1-2H3
InChIKeyZPKDETWUZGCWEA-UHFFFAOYSA-N
XLogP3.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxycarbonylphenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 14450679
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
butyl 3-formyl-4-nitrobenzoate
CID 91501661
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-formyl-4-trimethylsilyloxybenzoate
CID 167723908
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide?
The IUPAC name of 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide (CID 89314009) is 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide.
What is the SMILES notation for 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide?
The canonical SMILES for 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide is CCOC(=O)c1ccc(C=[N+]([O-])c2ccc(OCC)cc2C=O)cc1.
What is the InChIKey of 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide?
The InChIKey is ZPKDETWUZGCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-24-17-9-10-18(16(11-17)13-21)20(23)12-14-5-7-15(8-6-14)19(22)25-4-2/h5-13H,3-4H2,1-2H3.
What are the key properties of 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide?
1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide has a molecular weight of 341.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycarbonylphenyl)-N-(4-ethoxy-2-formylphenyl)methanimine oxide is sourced from PubChem (CID 89314009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).