2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C29H38N2O5 — CID 19741344

About 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741344) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741344
• Molecular Formula: C29H38N2O5
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.28
• IUPAC Name: 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: COC(OC)c1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C(C)(C)C
• InChI: InChI=1S/C29H38N2O5/c1-19(2)12-17-24-25(27(35-6)36-7)31(29(3,4)5)28(34)30(24)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(32)33/h8-11,13-16,19,27H,12,17-18H2,1-7H3,(H,32,33)
• InChIKey: RAKSYHYDYFDMOJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.70
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-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741344) is 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is COC(OC)c1c(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)n1C(C)(C)C.

What is the InChIKey of 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is RAKSYHYDYFDMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-19(2)12-17-24-25(27(35-6)36-7)31(29(3,4)5)28(34)30(24)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(32)33/h8-11,13-16,19,27H,12,17-18H2,1-7H3,(H,32,33).

What are the key properties of 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 494.63 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).