ethyl 2-(4-iodophenyl)buta-2,3-dienoate

C12H11IO2 — CID 149161501

IUPACethyl 2-(4-iodophenyl)buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)c1ccc(I)cc1
InChIInChI=1S/C12H11IO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8H,1,4H2,2H3
InChIKeyVAGNCSAEHSATDF-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-(4-iodophenyl)buta-2,3-dienoate

ethyl 2-(4-iodophenyl)buta-2,3-dienoate (PubChem CID 149161501) has the molecular formula C12H11IO2 and a molecular weight of 314.12 g/mol. Its IUPAC name is ethyl 2-(4-iodophenyl)buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-(4-iodophenyl)buta-2,3-dienoate
PubChem CID149161501
Molecular FormulaC12H11IO2
Molecular Weight314.12 g/mol
Exact Mass313.98
IUPAC Nameethyl 2-(4-iodophenyl)buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)c1ccc(I)cc1
InChIInChI=1S/C12H11IO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8H,1,4H2,2H3
InChIKeyVAGNCSAEHSATDF-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-imino-2-(4-iodophenyl)acetate
CID 146651641
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate
CID 102313107
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
2-methylbutyl 4-iodobenzoate
CID 71343005
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate
CID 143162122
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-iodophenyl)buta-2,3-dienoate?
The IUPAC name of ethyl 2-(4-iodophenyl)buta-2,3-dienoate (CID 149161501) is ethyl 2-(4-iodophenyl)buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-(4-iodophenyl)buta-2,3-dienoate?
The canonical SMILES for ethyl 2-(4-iodophenyl)buta-2,3-dienoate is C=C=C(C(=O)OCC)c1ccc(I)cc1.
What is the InChIKey of ethyl 2-(4-iodophenyl)buta-2,3-dienoate?
The InChIKey is VAGNCSAEHSATDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8H,1,4H2,2H3.
What are the key properties of ethyl 2-(4-iodophenyl)buta-2,3-dienoate?
ethyl 2-(4-iodophenyl)buta-2,3-dienoate has a molecular weight of 314.12 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-iodophenyl)buta-2,3-dienoate is sourced from PubChem (CID 149161501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).