diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate

C15H19NO4 — CID 54330734

IUPACdiethyl 2-[(4-methylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)13(15(18)20-5-2)10-16-12-8-6-11(3)7-9-12/h6-10,13H,4-5H2,1-3H3/b16-10+
InChIKeySYDOJTLEFPHBII-MHWRWJLKSA-N
MW277.32 g/mol
LogP2.44
Rot. Bonds6

About diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate

diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate (PubChem CID 54330734) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methylphenyl)iminomethyl]propanedioate
PubChem CID54330734
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namediethyl 2-[(4-methylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)13(15(18)20-5-2)10-16-12-8-6-11(3)7-9-12/h6-10,13H,4-5H2,1-3H3/b16-10+
InChIKeySYDOJTLEFPHBII-MHWRWJLKSA-N
XLogP2.44
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate (CID 54330734) is diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate?
The InChIKey is SYDOJTLEFPHBII-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-19-14(17)13(15(18)20-5-2)10-16-12-8-6-11(3)7-9-12/h6-10,13H,4-5H2,1-3H3/b16-10+.
What are the key properties of diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate?
diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate has a molecular weight of 277.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methylphenyl)iminomethyl]propanedioate is sourced from PubChem (CID 54330734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).