ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate

C12H11IO3 — CID 152843562

IUPACethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H11IO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3
InChIKeyGEFPDQSPJGATAZ-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate

ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate (PubChem CID 152843562) has the molecular formula C12H11IO3 and a molecular weight of 330.12 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
PubChem CID152843562
Molecular FormulaC12H11IO3
Molecular Weight330.12 g/mol
Exact Mass329.98
IUPAC Nameethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H11IO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3
InChIKeyGEFPDQSPJGATAZ-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2-imino-2-(4-iodophenyl)acetate
CID 146651641
ethyl 2-(4-iodophenyl)buta-2,3-dienoate
CID 149161501
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-4-(3,5-dimethyl-4-pyridin-4-ylphenyl)-4-oxobut-2-enoate
CID 58781530
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate (CID 152843562) is ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)c1ccc(I)cc1.
What is the InChIKey of ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?
The InChIKey is GEFPDQSPJGATAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate has a molecular weight of 330.12 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 152843562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).