3-(4-iodophenyl)-1,1-dimethoxypropan-2-one

C11H13IO3 — CID 79492104

IUPAC3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H13IO3/c1-14-11(15-2)10(13)7-8-3-5-9(12)6-4-8/h3-6,11H,7H2,1-2H3
InChIKeyDGJFSLDARHZIRU-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.02
Rot. Bonds5

About 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one

3-(4-iodophenyl)-1,1-dimethoxypropan-2-one (PubChem CID 79492104) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one.

Molecular Properties

Compound Name3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
PubChem CID79492104
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H13IO3/c1-14-11(15-2)10(13)7-8-3-5-9(12)6-4-8/h3-6,11H,7H2,1-2H3
InChIKeyDGJFSLDARHZIRU-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
3-ethoxy-1-(4-iodophenyl)butan-2-one
CID 58079389
1-(4-iodophenyl)-3-methylhexan-2-one
CID 114974127
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586957
2-(4-iodophenyl)acetyl chloride
CID 13340573
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
CID 126982059
3-(2-amino-4-pyridinyl)-1,1-dimethoxypropan-2-one
CID 79492824
1-(1-hydroxy-4-methylcyclohexyl)-2-(4-iodophenyl)ethanone
CID 103450918
1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
CID 79494965
3-(4-iodophenyl)-2-oxopropanal
CID 19048059
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one?
The IUPAC name of 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one (CID 79492104) is 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one.
What is the SMILES notation for 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one?
The canonical SMILES for 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one is COC(OC)C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one?
The InChIKey is DGJFSLDARHZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-14-11(15-2)10(13)7-8-3-5-9(12)6-4-8/h3-6,11H,7H2,1-2H3.
What are the key properties of 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one?
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one has a molecular weight of 320.13 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-1,1-dimethoxypropan-2-one is sourced from PubChem (CID 79492104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).