[2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C27H31F3N2O4 — CID 67754929

About [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67754929) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67754929
• Molecular Formula: C27H31F3N2O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCCCn1c(C(F)(F)F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3OC(=O)O)cc2)c1=O
• InChI: InChI=1S/C27H31F3N2O4/c1-4-5-16-31-24(27(28,29)30)22(15-10-18(2)3)32(25(31)33)17-19-11-13-20(14-12-19)21-8-6-7-9-23(21)36-26(34)35/h6-9,11-14,18H,4-5,10,15-17H2,1-3H3,(H,34,35)
• InChIKey: MBUGSIPVBUXADD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 73.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67754929) is [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCn1c(C(F)(F)F)c(CCC(C)C)n(Cc2ccc(-c3ccccc3OC(=O)O)cc2)c1=O.

What is the InChIKey of [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is MBUGSIPVBUXADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-4-5-16-31-24(27(28,29)30)22(15-10-18(2)3)32(25(31)33)17-19-11-13-20(14-12-19)21-8-6-7-9-23(21)36-26(34)35/h6-9,11-14,18H,4-5,10,15-17H2,1-3H3,(H,34,35).

What are the key properties of [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 504.55 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67754929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).