3-(1H-imidazol-5-yl)propyl 4-iodobenzoate

C13H13IN2O2 — CID 10808147

IUPAC3-(1H-imidazol-5-yl)propyl 4-iodobenzoate
SMILESO=C(OCCCc1cnc[nH]1)c1ccc(I)cc1
InChIInChI=1S/C13H13IN2O2/c14-11-5-3-10(4-6-11)13(17)18-7-1-2-12-8-15-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,16)
InChIKeyQFNFPJBLDYXDDK-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.80
Rot. Bonds5

About 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate

3-(1H-imidazol-5-yl)propyl 4-iodobenzoate (PubChem CID 10808147) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 4-iodobenzoate
PubChem CID10808147
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name3-(1H-imidazol-5-yl)propyl 4-iodobenzoate
SMILESO=C(OCCCc1cnc[nH]1)c1ccc(I)cc1
InChIInChI=1S/C13H13IN2O2/c14-11-5-3-10(4-6-11)13(17)18-7-1-2-12-8-15-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,16)
InChIKeyQFNFPJBLDYXDDK-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1H-imidazol-5-yl)propyl 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 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate (CID 10808147) is 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate is O=C(OCCCc1cnc[nH]1)c1ccc(I)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate?
The InChIKey is QFNFPJBLDYXDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c14-11-5-3-10(4-6-11)13(17)18-7-1-2-12-8-15-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,16).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate?
3-(1H-imidazol-5-yl)propyl 4-iodobenzoate has a molecular weight of 356.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl 4-iodobenzoate is sourced from PubChem (CID 10808147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).