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'}

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

octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048
2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate
CID 129095336
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
CID 87662551
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
CID 19710619
1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
CID 10045474
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
3-(1H-imidazol-5-yl)propyl piperidine-1-carboxylate
CID 10522002
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
1-[3-(1H-imidazol-5-yl)propoxy]-1-(3-phenylpropyl)urea
CID 23219010

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).