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

C16H19IN2O2 — CID 10715857

IUPAC3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate
SMILESO=C(CCCc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C16H19IN2O2/c17-14-8-6-13(7-9-14)3-1-5-16(20)21-10-2-4-15-11-18-12-19-15/h6-9,11-12H,1-5,10H2,(H,18,19)
InChIKeyYTYOOWFUEIQRHQ-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.51
Rot. Bonds8

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

3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate (PubChem CID 10715857) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate
PubChem CID10715857
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate
SMILESO=C(CCCc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C16H19IN2O2/c17-14-8-6-13(7-9-14)3-1-5-16(20)21-10-2-4-15-11-18-12-19-15/h6-9,11-12H,1-5,10H2,(H,18,19)
InChIKeyYTYOOWFUEIQRHQ-UHFFFAOYSA-N
XLogP3.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.51
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 4-(4-iodophenyl)butanoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate (CID 10715857) is 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate is O=C(CCCc1ccc(I)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate?
The InChIKey is YTYOOWFUEIQRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c17-14-8-6-13(7-9-14)3-1-5-16(20)21-10-2-4-15-11-18-12-19-15/h6-9,11-12H,1-5,10H2,(H,18,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate?
3-(1H-imidazol-5-yl)propyl 4-(4-iodophenyl)butanoate has a molecular weight of 398.24 g/mol, XLogP of 3.51, 8 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-(4-iodophenyl)butanoate is sourced from PubChem (CID 10715857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).