4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C28H30N6O2 — CID 67876397

About 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 67876397) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 67876397
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCC=Cc1cn(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H30N6O2/c1-2-3-11-23-19-34(27(35)22-9-5-4-6-10-22)28(36)33(23)18-20-14-16-21(17-15-20)24-12-7-8-13-25(24)26-29-31-32-30-26/h3,7-8,11-17,19,22H,2,4-6,9-10,18H2,1H3,(H,29,30,31,32)
• InChIKey: PAOGGWDHMJUAQD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 67876397) is 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCC=Cc1cn(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The InChIKey is PAOGGWDHMJUAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-2-3-11-23-19-34(27(35)22-9-5-4-6-10-22)28(36)33(23)18-20-14-16-21(17-15-20)24-12-7-8-13-25(24)26-29-31-32-30-26/h3,7-8,11-17,19,22H,2,4-6,9-10,18H2,1H3,(H,29,30,31,32).

What are the key properties of 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 482.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-1-enyl-1-(cyclohexanecarbonyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 67876397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).