[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate

C12H13IO2 — CID 134900502

IUPAC[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate
SMILESCCC(=O)OC/C=C/c1ccc(I)cc1
InChIInChI=1S/C12H13IO2/c1-2-12(14)15-9-3-4-10-5-7-11(13)8-6-10/h3-8H,2,9H2,1H3/b4-3+
InChIKeyGLBKKYVZQBKYPV-ONEGZZNKSA-N
MW316.14 g/mol
LogP3.26
Rot. Bonds4

About [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate

[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate (PubChem CID 134900502) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate.

Molecular Properties

Compound Name[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate
PubChem CID134900502
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate
SMILESCCC(=O)OC/C=C/c1ccc(I)cc1
InChIInChI=1S/C12H13IO2/c1-2-12(14)15-9-3-4-10-5-7-11(13)8-6-10/h3-8H,2,9H2,1H3/b4-3+
InChIKeyGLBKKYVZQBKYPV-ONEGZZNKSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate 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

propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] propanoate
CID 130417623
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084
[(E)-3-(4-ethoxyphenyl)prop-2-enyl] cyclopropanecarboxylate
CID 21495514
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate?
The IUPAC name of [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate (CID 134900502) is [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate.
What is the SMILES notation for [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate?
The canonical SMILES for [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate is CCC(=O)OC/C=C/c1ccc(I)cc1.
What is the InChIKey of [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate?
The InChIKey is GLBKKYVZQBKYPV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13IO2/c1-2-12(14)15-9-3-4-10-5-7-11(13)8-6-10/h3-8H,2,9H2,1H3/b4-3+.
What are the key properties of [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate?
[(E)-3-(4-iodophenyl)prop-2-enyl] propanoate has a molecular weight of 316.14 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-iodophenyl)prop-2-enyl] propanoate is sourced from PubChem (CID 134900502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).