1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane

C29H33ClN2O2 — CID 153381632

About 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane

1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane (PubChem CID 153381632) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane
• PubChem CID: 153381632
• Molecular Formula: C29H33ClN2O2
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.22
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane
• SMILES: CC.CC(C)Cc1ccc(C(C)c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C27H27ClN2O2.C2H6/c1-17(2)14-19-8-10-20(11-9-19)18(3)26-29-24-15-21(27(31)32)12-13-25(24)30(26)16-22-6-4-5-7-23(22)28;1-2/h4-13,15,17-18H,14,16H2,1-3H3,(H,31,32);1-2H3
• InChIKey: RNOHVSAAYMLKOG-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane (CID 153381632) is 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane is CC.CC(C)Cc1ccc(C(C)c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2Cl)cc1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane?

The InChIKey is RNOHVSAAYMLKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2.C2H6/c1-17(2)14-19-8-10-20(11-9-19)18(3)26-29-24-15-21(27(31)32)12-13-25(24)30(26)16-22-6-4-5-7-23(22)28;1-2/h4-13,15,17-18H,14,16H2,1-3H3,(H,31,32);1-2H3.

What are the key properties of 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane?

1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane has a molecular weight of 477.05 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane is sourced from PubChem (CID 153381632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).