2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C30H32N2O3 — CID 19741024

About 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19741024) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19741024
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCc1cn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H32N2O3/c1-2-3-4-8-13-26-22-31(20-23-11-6-5-7-12-23)30(35)32(26)21-24-16-18-25(19-17-24)27-14-9-10-15-28(27)29(33)34/h5-7,9-12,14-19,22H,2-4,8,13,20-21H2,1H3,(H,33,34)
• InChIKey: YABYUVSRWVPYNZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19741024) is 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCCCc1cn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?

The InChIKey is YABYUVSRWVPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-2-3-4-8-13-26-22-31(20-23-11-6-5-7-12-23)30(35)32(26)21-24-16-18-25(19-17-24)27-14-9-10-15-28(27)29(33)34/h5-7,9-12,14-19,22H,2-4,8,13,20-21H2,1H3,(H,33,34).

What are the key properties of 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?

2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 468.60 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).