2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

C22H27ClN2O4 — CID 67741948

IUPAC2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C22H27ClN2O4/c1-2-3-8-18-24-20(23)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(26)27/h9-12,16-17H,2-8,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyNHDBJWIIOGRVJT-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.98
Rot. Bonds8

About 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (PubChem CID 67741948) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
PubChem CID67741948
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C22H27ClN2O4/c1-2-3-8-18-24-20(23)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(26)27/h9-12,16-17H,2-8,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyNHDBJWIIOGRVJT-UHFFFAOYSA-N
XLogP4.98
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (CID 67741948) is 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The InChIKey is NHDBJWIIOGRVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-2-3-8-18-24-20(23)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(26)27/h9-12,16-17H,2-8,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid has a molecular weight of 418.92 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is sourced from PubChem (CID 67741948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).