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

C14H16INO4 — CID 91495713

IUPACdiethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(I)cc1)C(=O)OCC
InChIInChI=1S/C14H16INO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,12H,3-4H2,1-2H3/b16-9+
InChIKeyJKQLYVJHEOMDCA-CXUHLZMHSA-N
MW389.19 g/mol
LogP2.74
Rot. Bonds6

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

diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate (PubChem CID 91495713) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
PubChem CID91495713
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Namediethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(I)cc1)C(=O)OCC
InChIInChI=1S/C14H16INO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,12H,3-4H2,1-2H3/b16-9+
InChIKeyJKQLYVJHEOMDCA-CXUHLZMHSA-N
XLogP2.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate (CID 91495713) is diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(I)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate?
The InChIKey is JKQLYVJHEOMDCA-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16INO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,12H,3-4H2,1-2H3/b16-9+.
What are the key properties of diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate?
diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate has a molecular weight of 389.19 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate is sourced from PubChem (CID 91495713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).