ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate

C12H10Cl2O3 — CID 54153386

IUPACethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2O3/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3-7H,2H2,1H3
InChIKeyOJIGOFYKQNIICL-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate

ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate (PubChem CID 54153386) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate
PubChem CID54153386
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Nameethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2O3/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3-7H,2H2,1H3
InChIKeyOJIGOFYKQNIICL-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate (CID 54153386) is ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate?
The InChIKey is OJIGOFYKQNIICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate?
ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate has a molecular weight of 273.12 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 54153386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).