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

C20H21NO4 — CID 54396838

IUPACdiethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(-c2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C20H21NO4/c1-3-24-19(22)18(20(23)25-4-2)14-21-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3/b21-14+
InChIKeyVKOYHDUYNOJITD-KGENOOAVSA-N
MW339.39 g/mol
LogP3.80
Rot. Bonds7

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

diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate (PubChem CID 54396838) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate
PubChem CID54396838
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namediethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(-c2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C20H21NO4/c1-3-24-19(22)18(20(23)25-4-2)14-21-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3/b21-14+
InChIKeyVKOYHDUYNOJITD-KGENOOAVSA-N
XLogP3.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.80
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-phenylphenyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate (CID 54396838) is diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(-c2ccccc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate?
The InChIKey is VKOYHDUYNOJITD-KGENOOAVSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-19(22)18(20(23)25-4-2)14-21-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3/b21-14+.
What are the key properties of diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate?
diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate has a molecular weight of 339.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-phenylphenyl)iminomethyl]propanedioate is sourced from PubChem (CID 54396838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).