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

C17H22INO4 — CID 134900514

IUPAC[(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(I)cc1
InChIInChI=1S/C17H22INO4/c1-12(19-16(21)23-17(2,3)4)15(20)22-11-5-6-13-7-9-14(18)10-8-13/h5-10,12H,11H2,1-4H3,(H,19,21)/b6-5+
InChIKeyZUGHACNQIYAAQJ-AATRIKPKSA-N
MW431.27 g/mol
LogP3.76
Rot. Bonds5

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

[(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134900514) has the molecular formula C17H22INO4 and a molecular weight of 431.27 g/mol. Its IUPAC name is [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134900514
Molecular FormulaC17H22INO4
Molecular Weight431.27 g/mol
Exact Mass431.06
IUPAC Name[(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(I)cc1
InChIInChI=1S/C17H22INO4/c1-12(19-16(21)23-17(2,3)4)15(20)22-11-5-6-13-7-9-14(18)10-8-13/h5-10,12H,11H2,1-4H3,(H,19,21)/b6-5+
InChIKeyZUGHACNQIYAAQJ-AATRIKPKSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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 [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134900514) is [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(I)cc1.
What is the InChIKey of [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZUGHACNQIYAAQJ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22INO4/c1-12(19-16(21)23-17(2,3)4)15(20)22-11-5-6-13-7-9-14(18)10-8-13/h5-10,12H,11H2,1-4H3,(H,19,21)/b6-5+.
What are the key properties of [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 431.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-iodophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134900514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).