3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate

C15H17IN2O2 — CID 10620015

IUPAC3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
SMILESO=C(CCc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C15H17IN2O2/c16-13-6-3-12(4-7-13)5-8-15(19)20-9-1-2-14-10-17-11-18-14/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,17,18)
InChIKeyASQUEGTXNJDXRT-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.12
Rot. Bonds7

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

3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate (PubChem CID 10620015) has the molecular formula C15H17IN2O2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
PubChem CID10620015
Molecular FormulaC15H17IN2O2
Molecular Weight384.22 g/mol
Exact Mass384.03
IUPAC Name3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
SMILESO=C(CCc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C15H17IN2O2/c16-13-6-3-12(4-7-13)5-8-15(19)20-9-1-2-14-10-17-11-18-14/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,17,18)
InChIKeyASQUEGTXNJDXRT-UHFFFAOYSA-N
XLogP3.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate (CID 10620015) is 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate is O=C(CCc1ccc(I)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate?
The InChIKey is ASQUEGTXNJDXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O2/c16-13-6-3-12(4-7-13)5-8-15(19)20-9-1-2-14-10-17-11-18-14/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate?
3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate has a molecular weight of 384.22 g/mol, XLogP of 3.12, 7 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 3-(4-iodophenyl)propanoate is sourced from PubChem (CID 10620015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).