[2-(chloromethoxy)-3-iodopropyl] benzoate

C11H12ClIO3 — CID 15153046

IUPAC[2-(chloromethoxy)-3-iodopropyl] benzoate
SMILESO=C(OCC(CI)OCCl)c1ccccc1
InChIInChI=1S/C11H12ClIO3/c12-8-16-10(6-13)7-15-11(14)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyAUADMQOLOPIUQD-UHFFFAOYSA-N
MW354.57 g/mol
LogP2.86
Rot. Bonds6

About [2-(chloromethoxy)-3-iodopropyl] benzoate

[2-(chloromethoxy)-3-iodopropyl] benzoate (PubChem CID 15153046) has the molecular formula C11H12ClIO3 and a molecular weight of 354.57 g/mol. Its IUPAC name is [2-(chloromethoxy)-3-iodopropyl] benzoate.

Molecular Properties

Compound Name[2-(chloromethoxy)-3-iodopropyl] benzoate
PubChem CID15153046
Molecular FormulaC11H12ClIO3
Molecular Weight354.57 g/mol
Exact Mass353.95
IUPAC Name[2-(chloromethoxy)-3-iodopropyl] benzoate
SMILESO=C(OCC(CI)OCCl)c1ccccc1
InChIInChI=1S/C11H12ClIO3/c12-8-16-10(6-13)7-15-11(14)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyAUADMQOLOPIUQD-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-amino-3-chloropropyl] benzoate
CID 40622479
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
2-(methylideneamino)propyl benzoate
CID 175865411
chloroethane;ethyl benzoate
CID 91175503
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethoxy)-3-iodopropyl] benzoate?
The IUPAC name of [2-(chloromethoxy)-3-iodopropyl] benzoate (CID 15153046) is [2-(chloromethoxy)-3-iodopropyl] benzoate.
What is the SMILES notation for [2-(chloromethoxy)-3-iodopropyl] benzoate?
The canonical SMILES for [2-(chloromethoxy)-3-iodopropyl] benzoate is O=C(OCC(CI)OCCl)c1ccccc1.
What is the InChIKey of [2-(chloromethoxy)-3-iodopropyl] benzoate?
The InChIKey is AUADMQOLOPIUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIO3/c12-8-16-10(6-13)7-15-11(14)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of [2-(chloromethoxy)-3-iodopropyl] benzoate?
[2-(chloromethoxy)-3-iodopropyl] benzoate has a molecular weight of 354.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethoxy)-3-iodopropyl] benzoate is sourced from PubChem (CID 15153046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).