2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid

C30H31ClN2O2S — CID 174332254

About 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid

2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid (PubChem CID 174332254) has the molecular formula C30H31ClN2O2S and a molecular weight of 519.11 g/mol. Its IUPAC name is 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid.

Molecular Properties

• Compound Name: 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid
• PubChem CID: 174332254
• Molecular Formula: C30H31ClN2O2S
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid
• SMILES: CCCCc1ncc(C=C(c2cccs2)C(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C30H31ClN2O2S/c1-3-4-16-28-32-20-24(33(28)21-23-13-8-9-14-26(23)31)18-25(27-15-10-17-36-27)30(2,29(34)35)19-22-11-6-5-7-12-22/h5-15,17-18,20H,3-4,16,19,21H2,1-2H3,(H,34,35)
• InChIKey: NDZQSUUNLIZRDE-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid?

The IUPAC name of 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid (CID 174332254) is 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid.

What is the SMILES notation for 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid?

The canonical SMILES for 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid is CCCCc1ncc(C=C(c2cccs2)C(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.

What is the InChIKey of 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid?

The InChIKey is NDZQSUUNLIZRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O2S/c1-3-4-16-28-32-20-24(33(28)21-23-13-8-9-14-26(23)31)18-25(27-15-10-17-36-27)30(2,29(34)35)19-22-11-6-5-7-12-22/h5-15,17-18,20H,3-4,16,19,21H2,1-2H3,(H,34,35).

What are the key properties of 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid?

2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid has a molecular weight of 519.11 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid is sourced from PubChem (CID 174332254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).