ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate

C13H9Cl2NO4 — CID 622737

IUPACethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/OC(=O)C(Cl)=C2Cl)cc1
InChIInChI=1S/C13H9Cl2NO4/c1-2-19-12(17)7-3-5-8(6-4-7)16-11-9(14)10(15)13(18)20-11/h3-6H,2H2,1H3/b16-11+
InChIKeyQEOIMOLHDCDROA-LFIBNONCSA-N
MW314.12 g/mol
LogP3.14
Rot. Bonds3

About ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate

ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate (PubChem CID 622737) has the molecular formula C13H9Cl2NO4 and a molecular weight of 314.12 g/mol. Its IUPAC name is ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate
PubChem CID622737
Molecular FormulaC13H9Cl2NO4
Molecular Weight314.12 g/mol
Exact Mass312.99
IUPAC Nameethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/OC(=O)C(Cl)=C2Cl)cc1
InChIInChI=1S/C13H9Cl2NO4/c1-2-19-12(17)7-3-5-8(6-4-7)16-11-9(14)10(15)13(18)20-11/h3-6H,2H2,1H3/b16-11+
InChIKeyQEOIMOLHDCDROA-LFIBNONCSA-N
XLogP3.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate?
The IUPAC name of ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate (CID 622737) is ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate is CCOC(=O)c1ccc(/N=C2/OC(=O)C(Cl)=C2Cl)cc1.
What is the InChIKey of ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate?
The InChIKey is QEOIMOLHDCDROA-LFIBNONCSA-N. The full InChI is InChI=1S/C13H9Cl2NO4/c1-2-19-12(17)7-3-5-8(6-4-7)16-11-9(14)10(15)13(18)20-11/h3-6H,2H2,1H3/b16-11+.
What are the key properties of ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate?
ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate has a molecular weight of 314.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dichloro-5-oxofuran-2-ylidene)amino]benzoate is sourced from PubChem (CID 622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).