2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide

C17H17ClINO — CID 150609816

IUPAC2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide
SMILESCC(C)(C)c1c(C(N)=O)cc(I)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClINO/c1-17(2,3)15-13(10-4-6-11(18)7-5-10)8-12(19)9-14(15)16(20)21/h4-9H,1-3H3,(H2,20,21)
InChIKeyITQJBRURLXYCPY-UHFFFAOYSA-N
MW413.69 g/mol
LogP5.01
Rot. Bonds2

About 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide

2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide (PubChem CID 150609816) has the molecular formula C17H17ClINO and a molecular weight of 413.69 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide.

Molecular Properties

Compound Name2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide
PubChem CID150609816
Molecular FormulaC17H17ClINO
Molecular Weight413.69 g/mol
Exact Mass413.00
IUPAC Name2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide
SMILESCC(C)(C)c1c(C(N)=O)cc(I)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClINO/c1-17(2,3)15-13(10-4-6-11(18)7-5-10)8-12(19)9-14(15)16(20)21/h4-9H,1-3H3,(H2,20,21)
InChIKeyITQJBRURLXYCPY-UHFFFAOYSA-N
XLogP5.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide?
The IUPAC name of 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide (CID 150609816) is 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide.
What is the SMILES notation for 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide?
The canonical SMILES for 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide is CC(C)(C)c1c(C(N)=O)cc(I)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide?
The InChIKey is ITQJBRURLXYCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO/c1-17(2,3)15-13(10-4-6-11(18)7-5-10)8-12(19)9-14(15)16(20)21/h4-9H,1-3H3,(H2,20,21).
What are the key properties of 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide?
2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide has a molecular weight of 413.69 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-chlorophenyl)-5-iodobenzamide is sourced from PubChem (CID 150609816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).