[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate

C27H34N2O4 — CID 67754907

IUPAC[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C27H34N2O4/c1-3-5-7-8-11-23-20-28(18-6-4-2)26(30)29(23)19-21-14-16-22(17-15-21)24-12-9-10-13-25(24)33-27(31)32/h9-10,12-17,20H,3-8,11,18-19H2,1-2H3,(H,31,32)
InChIKeyJHVXQJKHHZXTII-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.34
Rot. Bonds12

About [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67754907) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67754907
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C27H34N2O4/c1-3-5-7-8-11-23-20-28(18-6-4-2)26(30)29(23)19-21-14-16-22(17-15-21)24-12-9-10-13-25(24)33-27(31)32/h9-10,12-17,20H,3-8,11,18-19H2,1-2H3,(H,31,32)
InChIKeyJHVXQJKHHZXTII-UHFFFAOYSA-N
XLogP6.34
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
[2-[4-[[3-butyl-5-(3-methylbutyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67754929
4-butyl-1-(2-phenylethyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54270799
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
4-pentyl-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384899
2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54104236
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54457223
1-butanoyl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740776
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate (CID 67754907) is [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate is CCCCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is JHVXQJKHHZXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-5-7-8-11-23-20-28(18-6-4-2)26(30)29(23)19-21-14-16-22(17-15-21)24-12-9-10-13-25(24)33-27(31)32/h9-10,12-17,20H,3-8,11,18-19H2,1-2H3,(H,31,32).
What are the key properties of [2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 450.58 g/mol, XLogP of 6.34, 12 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-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67754907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).