2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid

C21H20ClIN2O2 — CID 67794325

IUPAC2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(C(Cl)c2ccc(-c3ccccc3I)cc2)[nH]1
InChIInChI=1S/C21H20ClIN2O2/c1-2-3-8-17-24-19(20(25-17)21(26)27)18(22)14-11-9-13(10-12-14)15-6-4-5-7-16(15)23/h4-7,9-12,18H,2-3,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyGJOCGKJDMLFOAI-UHFFFAOYSA-N
MW494.76 g/mol
LogP6.05
Rot. Bonds7

About 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid

2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid (PubChem CID 67794325) has the molecular formula C21H20ClIN2O2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid
PubChem CID67794325
Molecular FormulaC21H20ClIN2O2
Molecular Weight494.76 g/mol
Exact Mass494.03
IUPAC Name2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(C(Cl)c2ccc(-c3ccccc3I)cc2)[nH]1
InChIInChI=1S/C21H20ClIN2O2/c1-2-3-8-17-24-19(20(25-17)21(26)27)18(22)14-11-9-13(10-12-14)15-6-4-5-7-16(15)23/h4-7,9-12,18H,2-3,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyGJOCGKJDMLFOAI-UHFFFAOYSA-N
XLogP6.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid (CID 67794325) is 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid is CCCCc1nc(C(=O)O)c(C(Cl)c2ccc(-c3ccccc3I)cc2)[nH]1.
What is the InChIKey of 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is GJOCGKJDMLFOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClIN2O2/c1-2-3-8-17-24-19(20(25-17)21(26)27)18(22)14-11-9-13(10-12-14)15-6-4-5-7-16(15)23/h4-7,9-12,18H,2-3,8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid?
2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 494.76 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[chloro-[4-(2-iodophenyl)phenyl]methyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67794325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).