3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate

C14H15IN2O2 — CID 10690489

IUPAC3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCc2cnc[nH]2)cc1I
InChIInChI=1S/C14H15IN2O2/c1-10-4-5-11(7-13(10)15)14(18)19-6-2-3-12-8-16-9-17-12/h4-5,7-9H,2-3,6H2,1H3,(H,16,17)
InChIKeyXKMBMTGLECYSDL-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.11
Rot. Bonds5

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

3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate (PubChem CID 10690489) has the molecular formula C14H15IN2O2 and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate
PubChem CID10690489
Molecular FormulaC14H15IN2O2
Molecular Weight370.19 g/mol
Exact Mass370.02
IUPAC Name3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCc2cnc[nH]2)cc1I
InChIInChI=1S/C14H15IN2O2/c1-10-4-5-11(7-13(10)15)14(18)19-6-2-3-12-8-16-9-17-12/h4-5,7-9H,2-3,6H2,1H3,(H,16,17)
InChIKeyXKMBMTGLECYSDL-UHFFFAOYSA-N
XLogP3.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.11
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-iodo-4-methylbenzoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate (CID 10690489) is 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate is Cc1ccc(C(=O)OCCCc2cnc[nH]2)cc1I.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate?
The InChIKey is XKMBMTGLECYSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O2/c1-10-4-5-11(7-13(10)15)14(18)19-6-2-3-12-8-16-9-17-12/h4-5,7-9H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate?
3-(1H-imidazol-5-yl)propyl 3-iodo-4-methylbenzoate has a molecular weight of 370.19 g/mol, XLogP of 3.11, 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 3-iodo-4-methylbenzoate is sourced from PubChem (CID 10690489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).