2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C28H30N2O3 — CID 19910658

About 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19910658) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19910658
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CC#CCc1cn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C28H30N2O3/c1-2-3-11-24-20-29(18-21-9-5-4-6-10-21)28(33)30(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)27(31)32/h7-8,12-17,20-21H,4-6,9-11,18-19H2,1H3,(H,31,32)
• InChIKey: VGEJLEIYVZZOLV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19910658) is 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC#CCc1cn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is VGEJLEIYVZZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-3-11-24-20-29(18-21-9-5-4-6-10-21)28(33)30(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)27(31)32/h7-8,12-17,20-21H,4-6,9-11,18-19H2,1H3,(H,31,32).

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

2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19910658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).