3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate

C14H15IN2O2 — CID 10809147

IUPAC3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate
SMILESO=C(Cc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H15IN2O2/c15-12-5-3-11(4-6-12)8-14(18)19-7-1-2-13-9-16-10-17-13/h3-6,9-10H,1-2,7-8H2,(H,16,17)
InChIKeyAVMKSITYPIVSLI-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.73
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate

3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate (PubChem CID 10809147) has the molecular formula C14H15IN2O2 and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate
PubChem CID10809147
Molecular FormulaC14H15IN2O2
Molecular Weight370.19 g/mol
Exact Mass370.02
IUPAC Name3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate
SMILESO=C(Cc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H15IN2O2/c15-12-5-3-11(4-6-12)8-14(18)19-7-1-2-13-9-16-10-17-13/h3-6,9-10H,1-2,7-8H2,(H,16,17)
InChIKeyAVMKSITYPIVSLI-UHFFFAOYSA-N
XLogP2.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.73
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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Related Compounds

Proxyfan
CID 6421522
Iodoproxyfan
CID 132937
4-Iodo-benzoic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10808147
(3-Phenyl-propyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10541297
Phenethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10612308
3-(4-Iodo-phenyl)-propionic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10620015
3-Iodo-benzoic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10641962
3-Iodo-4-methyl-benzoic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10690489
4-(4-Iodo-phenyl)-butyric acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10715857
4-Amino-3,5-diiodo-benzoic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10720096
3-(1H-Imidazol-4-yl)propyl N-benzoylcarbamate
CID 10802210
[123I]iodoproxyfan
CID 449663

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate (CID 10809147) is 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate is O=C(Cc1ccc(I)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate?
The InChIKey is AVMKSITYPIVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O2/c15-12-5-3-11(4-6-12)8-14(18)19-7-1-2-13-9-16-10-17-13/h3-6,9-10H,1-2,7-8H2,(H,16,17).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate?
3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate has a molecular weight of 370.19 g/mol, XLogP of 2.73, 6 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 2-(4-iodophenyl)acetate is sourced from PubChem (CID 10809147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).