ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate

C12H8Cl2O4 — CID 13056242

IUPACethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCCOC(=O)/C=C1/OC(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H8Cl2O4/c1-2-17-11(15)5-10-6-3-8(13)9(14)4-7(6)12(16)18-10/h3-5H,2H2,1H3/b10-5+
InChIKeyBDDLKAORHWPQLF-BJMVGYQFSA-N
MW287.10 g/mol
LogP3.07
Rot. Bonds2

About ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate

ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate (PubChem CID 13056242) has the molecular formula C12H8Cl2O4 and a molecular weight of 287.10 g/mol. Its IUPAC name is ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate
PubChem CID13056242
Molecular FormulaC12H8Cl2O4
Molecular Weight287.10 g/mol
Exact Mass285.98
IUPAC Nameethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCCOC(=O)/C=C1/OC(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H8Cl2O4/c1-2-17-11(15)5-10-6-3-8(13)9(14)4-7(6)12(16)18-10/h3-5H,2H2,1H3/b10-5+
InChIKeyBDDLKAORHWPQLF-BJMVGYQFSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate (CID 13056242) is ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate is CCOC(=O)/C=C1/OC(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate?
The InChIKey is BDDLKAORHWPQLF-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H8Cl2O4/c1-2-17-11(15)5-10-6-3-8(13)9(14)4-7(6)12(16)18-10/h3-5H,2H2,1H3/b10-5+.
What are the key properties of ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate?
ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate has a molecular weight of 287.10 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(5,6-dichloro-3-oxo-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 13056242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).