1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone

C18H19IO — CID 126646750

IUPAC1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone
SMILESCC(=O)c1ccc(I)c(-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C18H19IO/c1-12(20)13-8-9-17(19)16(11-13)14-6-5-7-15(10-14)18(2,3)4/h5-11H,1-4H3
InChIKeyOLXNUROWLMLGLJ-UHFFFAOYSA-N
MW378.25 g/mol
LogP5.46
Rot. Bonds2

About 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone

1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone (PubChem CID 126646750) has the molecular formula C18H19IO and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone
PubChem CID126646750
Molecular FormulaC18H19IO
Molecular Weight378.25 g/mol
Exact Mass378.05
IUPAC Name1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone
SMILESCC(=O)c1ccc(I)c(-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C18H19IO/c1-12(20)13-8-9-17(19)16(11-13)14-6-5-7-15(10-14)18(2,3)4/h5-11H,1-4H3
InChIKeyOLXNUROWLMLGLJ-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.25
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone?
The IUPAC name of 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone (CID 126646750) is 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone.
What is the SMILES notation for 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone?
The canonical SMILES for 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone is CC(=O)c1ccc(I)c(-c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone?
The InChIKey is OLXNUROWLMLGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO/c1-12(20)13-8-9-17(19)16(11-13)14-6-5-7-15(10-14)18(2,3)4/h5-11H,1-4H3.
What are the key properties of 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone?
1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone has a molecular weight of 378.25 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butylphenyl)-4-iodophenyl]ethanone is sourced from PubChem (CID 126646750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).