3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene

C18H21I — CID 175455440

IUPAC3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene
SMILESCc1ccc(I)c(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21I/c1-12-6-11-16(19)13(2)17(12)14-7-9-15(10-8-14)18(3,4)5/h6-11H,1-5H3
InChIKeyRQNUMSPSLLKWKM-UHFFFAOYSA-N
MW364.27 g/mol
LogP5.87
Rot. Bonds1

About 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene

3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene (PubChem CID 175455440) has the molecular formula C18H21I and a molecular weight of 364.27 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene
PubChem CID175455440
Molecular FormulaC18H21I
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene
SMILESCc1ccc(I)c(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21I/c1-12-6-11-16(19)13(2)17(12)14-7-9-15(10-8-14)18(3,4)5/h6-11H,1-5H3
InChIKeyRQNUMSPSLLKWKM-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.27
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene?
The IUPAC name of 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene (CID 175455440) is 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene is Cc1ccc(I)c(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene?
The InChIKey is RQNUMSPSLLKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21I/c1-12-6-11-16(19)13(2)17(12)14-7-9-15(10-8-14)18(3,4)5/h6-11H,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene?
3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene has a molecular weight of 364.27 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene is sourced from PubChem (CID 175455440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).