(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate

C14H16I2O3 — CID 11049199

IUPAC(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate
SMILESO=C(CI)OC(CCCI)CC(=O)c1ccccc1
InChIInChI=1S/C14H16I2O3/c15-8-4-7-12(19-14(18)10-16)9-13(17)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyZTYDJYFKPPHIKZ-UHFFFAOYSA-N
MW486.09 g/mol
LogP3.82
Rot. Bonds8

About (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate

(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate (PubChem CID 11049199) has the molecular formula C14H16I2O3 and a molecular weight of 486.09 g/mol. Its IUPAC name is (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate.

Molecular Properties

Compound Name(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate
PubChem CID11049199
Molecular FormulaC14H16I2O3
Molecular Weight486.09 g/mol
Exact Mass485.92
IUPAC Name(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate
SMILESO=C(CI)OC(CCCI)CC(=O)c1ccccc1
InChIInChI=1S/C14H16I2O3/c15-8-4-7-12(19-14(18)10-16)9-13(17)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyZTYDJYFKPPHIKZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 53.82
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

phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
3-phenacyl-1,5-diphenylpentane-1,5-dione
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sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate
CID 21311728
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate
CID 88589185
5-methoxy-1-phenyloctane-1,7-dione
CID 20762304
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
[(1R)-2-hydroxy-1-phenylethyl] (3S)-5-oxo-3,5-diphenylpentanoate
CID 10318087
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
3-iodo-1-phenylpentan-1-one
CID 22934254
3-chloro-1-phenylheptan-1-one
CID 11775823

Frequently Asked Questions

What is the IUPAC name of (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate?
The IUPAC name of (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate (CID 11049199) is (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate.
What is the SMILES notation for (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate?
The canonical SMILES for (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate is O=C(CI)OC(CCCI)CC(=O)c1ccccc1.
What is the InChIKey of (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate?
The InChIKey is ZTYDJYFKPPHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I2O3/c15-8-4-7-12(19-14(18)10-16)9-13(17)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate?
(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate has a molecular weight of 486.09 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate is sourced from PubChem (CID 11049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).