5-(2-Iodo-ethyl)-2-pentyl-benzoxazole

HCID 68765993

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCc1nc2cc(CCI)ccc2o1
InChIKey: NUAZFINFPNPULJ-UHFFFAOYSA-N
Molecular formula: C14H18INO
Average molar mass: 343.2 g/mol
Monoisotopic mass: 343.04331

Names & identifiers

Preferred name: 5-(2-Iodo-ethyl)-2-pentyl-benzoxazole
IUPAC: 5-(2-iodoethyl)-2-pentyl-1,3-benzoxazole

Names & synonyms

SCHEMBL3734018NUAZFINFPNPULJ-UHFFFAOYSA-N5-(2-iodo-ethyl)-2-pentyl-benzoxazole

Database identifiers

PubChem CID: 68765993

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 224

Related reactions

4 records

New reaction record

HRID 99984 reaction equation

HRID 99984As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1170411 reaction equation

HRID 1170411As reactantuspto-grants-2010_11

HRID 1170412 reaction equation

HRID 1170412As productuspto-grants-2010_11

HRID 1543950 reaction equation

HRID 1543950As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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5-(2-Iodo-ethyl)-2-pentyl-benzoxazole (HCID 68765993)｜Huagongshe