1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone

C16H13I3O2 — CID 63565815

IUPAC1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone
SMILESCc1ccc(C)c(C(=O)COc2c(I)cc(I)cc2I)c1
InChIInChI=1S/C16H13I3O2/c1-9-3-4-10(2)12(5-9)15(20)8-21-16-13(18)6-11(17)7-14(16)19/h3-7H,8H2,1-2H3
InChIKeyJCRXLXRHXOLTQP-UHFFFAOYSA-N
MW617.99 g/mol
LogP5.38
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone

1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone (PubChem CID 63565815) has the molecular formula C16H13I3O2 and a molecular weight of 617.99 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone
PubChem CID63565815
Molecular FormulaC16H13I3O2
Molecular Weight617.99 g/mol
Exact Mass617.80
IUPAC Name1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone
SMILESCc1ccc(C)c(C(=O)COc2c(I)cc(I)cc2I)c1
InChIInChI=1S/C16H13I3O2/c1-9-3-4-10(2)12(5-9)15(20)8-21-16-13(18)6-11(17)7-14(16)19/h3-7H,8H2,1-2H3
InChIKeyJCRXLXRHXOLTQP-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.99
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
2-(4-bromo-3,5-dimethylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 107725175
2-(4-bromophenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 55027185
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
2-(4-chloro-3-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625035
1-(2,5-dimethylphenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624137
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625071
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
1-(2,4-dimethylphenyl)-2-(4-iodophenoxy)ethanone
CID 60626805
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
1-(2,5-dimethylphenyl)-2-(oxetan-3-yloxy)ethanone
CID 102607005

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone (CID 63565815) is 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone is Cc1ccc(C)c(C(=O)COc2c(I)cc(I)cc2I)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone?
The InChIKey is JCRXLXRHXOLTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I3O2/c1-9-3-4-10(2)12(5-9)15(20)8-21-16-13(18)6-11(17)7-14(16)19/h3-7H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone?
1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone has a molecular weight of 617.99 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone is sourced from PubChem (CID 63565815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).