ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate

C12H11ClO3 — CID 12796672

IUPACethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyYSFOMBDGYPODOH-BQYQJAHWSA-N
MW238.67 g/mol
LogP2.64
Rot. Bonds4

About ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate

ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate (PubChem CID 12796672) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate
PubChem CID12796672
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Nameethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyYSFOMBDGYPODOH-BQYQJAHWSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.64
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 (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate (CID 12796672) is ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate?
The InChIKey is YSFOMBDGYPODOH-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate?
ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate has a molecular weight of 238.67 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 12796672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).