1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone

C18H19IO — CID 114974201

IUPAC1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone
SMILESCC(C)(C)c1ccccc1C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C18H19IO/c1-18(2,3)16-7-5-4-6-15(16)17(20)12-13-8-10-14(19)11-9-13/h4-11H,12H2,1-3H3
InChIKeyPAWFPNROJOHREM-UHFFFAOYSA-N
MW378.25 g/mol
LogP5.01
Rot. Bonds3

About 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone

1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone (PubChem CID 114974201) has the molecular formula C18H19IO and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone
PubChem CID114974201
Molecular FormulaC18H19IO
Molecular Weight378.25 g/mol
Exact Mass378.05
IUPAC Name1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone
SMILESCC(C)(C)c1ccccc1C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C18H19IO/c1-18(2,3)16-7-5-4-6-15(16)17(20)12-13-8-10-14(19)11-9-13/h4-11H,12H2,1-3H3
InChIKeyPAWFPNROJOHREM-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butylphenyl)-3,3-dimethylbutan-1-one
CID 23071301
1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
CID 114970099
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
CID 126982059
1-(2-tert-butylphenyl)-3-methylbutan-1-one
CID 114962409
2-(4-iodophenyl)-1-quinolin-8-ylethanone
CID 105103153
2-(3-bromothiophen-2-yl)-1-(2-tert-butylphenyl)ethanone
CID 114969828
1-(4-iodophenyl)-2-phenylethanone
CID 24723884
1-(2-tert-butylphenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 114979035
2-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298256
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 133221253

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone?
The IUPAC name of 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone (CID 114974201) is 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone.
What is the SMILES notation for 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone?
The canonical SMILES for 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone is CC(C)(C)c1ccccc1C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone?
The InChIKey is PAWFPNROJOHREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO/c1-18(2,3)16-7-5-4-6-15(16)17(20)12-13-8-10-14(19)11-9-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone?
1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone has a molecular weight of 378.25 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone is sourced from PubChem (CID 114974201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).