diethyl 2-(3,5-dichlorophenyl)iminobutanedioate

C14H15Cl2NO4 — CID 54466387

IUPACdiethyl 2-(3,5-dichlorophenyl)iminobutanedioate
SMILESCCOC(=O)C/C(=N\c1cc(Cl)cc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H15Cl2NO4/c1-3-20-13(18)8-12(14(19)21-4-2)17-11-6-9(15)5-10(16)7-11/h5-7H,3-4,8H2,1-2H3/b17-12+
InChIKeyXFDRTOCSHKJDAR-SFQUDFHCSA-N
MW332.18 g/mol
LogP3.58
Rot. Bonds6

About diethyl 2-(3,5-dichlorophenyl)iminobutanedioate

diethyl 2-(3,5-dichlorophenyl)iminobutanedioate (PubChem CID 54466387) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is diethyl 2-(3,5-dichlorophenyl)iminobutanedioate.

Molecular Properties

Compound Namediethyl 2-(3,5-dichlorophenyl)iminobutanedioate
PubChem CID54466387
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Namediethyl 2-(3,5-dichlorophenyl)iminobutanedioate
SMILESCCOC(=O)C/C(=N\c1cc(Cl)cc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H15Cl2NO4/c1-3-20-13(18)8-12(14(19)21-4-2)17-11-6-9(15)5-10(16)7-11/h5-7H,3-4,8H2,1-2H3/b17-12+
InChIKeyXFDRTOCSHKJDAR-SFQUDFHCSA-N
XLogP3.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,5-dichlorophenyl)iminobutanedioate?
The IUPAC name of diethyl 2-(3,5-dichlorophenyl)iminobutanedioate (CID 54466387) is diethyl 2-(3,5-dichlorophenyl)iminobutanedioate.
What is the SMILES notation for diethyl 2-(3,5-dichlorophenyl)iminobutanedioate?
The canonical SMILES for diethyl 2-(3,5-dichlorophenyl)iminobutanedioate is CCOC(=O)C/C(=N\c1cc(Cl)cc(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,5-dichlorophenyl)iminobutanedioate?
The InChIKey is XFDRTOCSHKJDAR-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-3-20-13(18)8-12(14(19)21-4-2)17-11-6-9(15)5-10(16)7-11/h5-7H,3-4,8H2,1-2H3/b17-12+.
What are the key properties of diethyl 2-(3,5-dichlorophenyl)iminobutanedioate?
diethyl 2-(3,5-dichlorophenyl)iminobutanedioate has a molecular weight of 332.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,5-dichlorophenyl)iminobutanedioate is sourced from PubChem (CID 54466387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).