1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one

C28H22N6O2 — CID 54278127

IUPAC1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESC#CCCc1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C28H22N6O2/c1-2-3-11-24-19-33(27(35)23-9-5-4-6-10-23)28(36)32(24)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)34-20-29-30-31-34/h1,4-10,12-17,19-20H,3,11,18H2
InChIKeyROWJNTUDIIHKIR-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.60
Rot. Bonds7

About 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one

1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 54278127) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID54278127
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESC#CCCc1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C28H22N6O2/c1-2-3-11-24-19-33(27(35)23-9-5-4-6-10-23)28(36)32(24)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)34-20-29-30-31-34/h1,4-10,12-17,19-20H,3,11,18H2
InChIKeyROWJNTUDIIHKIR-UHFFFAOYSA-N
XLogP3.60
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54457223
4-butyl-1-(2-phenylethyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54270799
2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19910585
2-[4-[(3-benzoyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741247
1-ethyl-4-(2-methylpropyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54230312
1-benzyl-4-but-3-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741376
3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 54455106
5-chloro-1-ethyl-4-propyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54155262
2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910682
4-cyclohexyl-1-(3-methylbutyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54060975
2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91100536
4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740800

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 54278127) is 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one is C#CCCc1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1.
What is the InChIKey of 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is ROWJNTUDIIHKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c1-2-3-11-24-19-33(27(35)23-9-5-4-6-10-23)28(36)32(24)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)34-20-29-30-31-34/h1,4-10,12-17,19-20H,3,11,18H2.
What are the key properties of 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one?
1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 474.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54278127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).