2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C29H28N4O3 — CID 19964728

About 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19964728) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19964728
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C3=NNC(=O)CC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C29H28N4O3/c1-3-6-26-30-28-18(2)15-21(24-13-14-27(34)32-31-24)16-25(28)33(26)17-19-9-11-20(12-10-19)22-7-4-5-8-23(22)29(35)36/h4-5,7-12,15-16H,3,6,13-14,17H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: XWZBFCQCXLENEM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19964728) is 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C3=NNC(=O)CC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is XWZBFCQCXLENEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-6-26-30-28-18(2)15-21(24-13-14-27(34)32-31-24)16-25(28)33(26)17-19-9-11-20(12-10-19)22-7-4-5-8-23(22)29(35)36/h4-5,7-12,15-16H,3,6,13-14,17H2,1-2H3,(H,32,34)(H,35,36).

What are the key properties of 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 480.57 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19964728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).