2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H34N4O2 — CID 54104120

About 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54104120) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 54104120
• Molecular Formula: C33H34N4O2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.27
• IUPAC Name: 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(-c3cn(CC4CCC4)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C33H34N4O2/c1-3-7-31-35-32-22(2)16-26(29-20-36(21-34-29)18-23-8-6-9-23)17-30(32)37(31)19-24-12-14-25(15-13-24)27-10-4-5-11-28(27)33(38)39/h4-5,10-17,20-21,23H,3,6-9,18-19H2,1-2H3,(H,38,39)
• InChIKey: NCNPNQPGCOPHKK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54104120) is 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3cn(CC4CCC4)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NCNPNQPGCOPHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-3-7-31-35-32-22(2)16-26(29-20-36(21-34-29)18-23-8-6-9-23)17-30(32)37(31)19-24-12-14-25(15-13-24)27-10-4-5-11-28(27)33(38)39/h4-5,10-17,20-21,23H,3,6-9,18-19H2,1-2H3,(H,38,39).

What are the key properties of 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 518.66 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54104120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).