diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate

C14H15Cl2NO4 — CID 2260135

IUPACdiethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H15Cl2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-11(15)12(16)7-9/h5-8,17H,3-4H2,1-2H3
InChIKeyDHZNLQFWLQFGPR-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.42
Rot. Bonds6

About diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate

diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate (PubChem CID 2260135) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate
PubChem CID2260135
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Namediethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H15Cl2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-11(15)12(16)7-9/h5-8,17H,3-4H2,1-2H3
InChIKeyDHZNLQFWLQFGPR-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate (CID 2260135) is diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cl)c(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate?
The InChIKey is DHZNLQFWLQFGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-11(15)12(16)7-9/h5-8,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate?
diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate has a molecular weight of 332.18 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate is sourced from PubChem (CID 2260135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).