2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid

C27H34N2O5 — CID 19740106

About 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740106) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19740106
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1c(C(OC)OC)n(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C27H34N2O5/c1-6-10-23-24(26(33-4)34-5)29(18(3)7-2)27(32)28(23)17-19-13-15-20(16-14-19)21-11-8-9-12-22(21)25(30)31/h8-9,11-16,18,26H,6-7,10,17H2,1-5H3,(H,30,31)
• InChIKey: LRRGYDHYLSXGSC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740106) is 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1c(C(OC)OC)n(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is LRRGYDHYLSXGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-10-23-24(26(33-4)34-5)29(18(3)7-2)27(32)28(23)17-19-13-15-20(16-14-19)21-11-8-9-12-22(21)25(30)31/h8-9,11-16,18,26H,6-7,10,17H2,1-5H3,(H,30,31).

What are the key properties of 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 466.58 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-butan-2-yl-4-(dimethoxymethyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).