[(1E)-buta-1,3-dienyl] 4-iodobenzoate

C11H9IO2 — CID 172553888

IUPAC[(1E)-buta-1,3-dienyl] 4-iodobenzoate
SMILESC=C/C=C/OC(=O)c1ccc(I)cc1
InChIInChI=1S/C11H9IO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h2-8H,1H2/b8-3+
InChIKeyPQKZZPMODCHDAH-FPYGCLRLSA-N
MW300.10 g/mol
LogP3.15
Rot. Bonds3

About [(1E)-buta-1,3-dienyl] 4-iodobenzoate

[(1E)-buta-1,3-dienyl] 4-iodobenzoate (PubChem CID 172553888) has the molecular formula C11H9IO2 and a molecular weight of 300.10 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] 4-iodobenzoate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] 4-iodobenzoate
PubChem CID172553888
Molecular FormulaC11H9IO2
Molecular Weight300.10 g/mol
Exact Mass299.96
IUPAC Name[(1E)-buta-1,3-dienyl] 4-iodobenzoate
SMILESC=C/C=C/OC(=O)c1ccc(I)cc1
InChIInChI=1S/C11H9IO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h2-8H,1H2/b8-3+
InChIKeyPQKZZPMODCHDAH-FPYGCLRLSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E)-buta-1,3-dienyl] 4-iodobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] 4-iodobenzoate?
The IUPAC name of [(1E)-buta-1,3-dienyl] 4-iodobenzoate (CID 172553888) is [(1E)-buta-1,3-dienyl] 4-iodobenzoate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] 4-iodobenzoate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] 4-iodobenzoate is C=C/C=C/OC(=O)c1ccc(I)cc1.
What is the InChIKey of [(1E)-buta-1,3-dienyl] 4-iodobenzoate?
The InChIKey is PQKZZPMODCHDAH-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H9IO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h2-8H,1H2/b8-3+.
What are the key properties of [(1E)-buta-1,3-dienyl] 4-iodobenzoate?
[(1E)-buta-1,3-dienyl] 4-iodobenzoate has a molecular weight of 300.10 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] 4-iodobenzoate is sourced from PubChem (CID 172553888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).