2,2,2-triiodo-1-(4-methoxyphenyl)ethanone

C9H7I3O2 — CID 86080929

IUPAC2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C(I)(I)I)cc1
InChIInChI=1S/C9H7I3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKeyQMQANOFYMZHDJL-UHFFFAOYSA-N
MW527.87 g/mol
LogP3.84
Rot. Bonds3

About 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone

2,2,2-triiodo-1-(4-methoxyphenyl)ethanone (PubChem CID 86080929) has the molecular formula C9H7I3O2 and a molecular weight of 527.87 g/mol. Its IUPAC name is 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
PubChem CID86080929
Molecular FormulaC9H7I3O2
Molecular Weight527.87 g/mol
Exact Mass527.76
IUPAC Name2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C(I)(I)I)cc1
InChIInChI=1S/C9H7I3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKeyQMQANOFYMZHDJL-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
CID 102549721
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-(4-methoxyphenyl)-2-methyl-2-trimethylsilyloxypropan-1-one
CID 101490737

Frequently Asked Questions

What is the IUPAC name of 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone (CID 86080929) is 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C(I)(I)I)cc1.
What is the InChIKey of 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone?
The InChIKey is QMQANOFYMZHDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone?
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone has a molecular weight of 527.87 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-triiodo-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 86080929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).