1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

C29H30ClN7O — CID 54574108

About 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 54574108) has the molecular formula C29H30ClN7O and a molecular weight of 528.06 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54574108
• Molecular Formula: C29H30ClN7O
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCc1cn(-c2c(Cl)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C29H30ClN7O/c1-5-9-21-18-37(26-24(29(2,3)4)12-8-13-25(26)30)28(38)36(21)17-20-15-14-19(16-31-20)22-10-6-7-11-23(22)27-32-34-35-33-27/h6-8,10-16,18H,5,9,17H2,1-4H3,(H,32,33,34,35)
• InChIKey: ZZIUVIFQHIFFQU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 54574108) is 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCc1cn(-c2c(Cl)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.

What is the InChIKey of 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

The InChIKey is ZZIUVIFQHIFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O/c1-5-9-21-18-37(26-24(29(2,3)4)12-8-13-25(26)30)28(38)36(21)17-20-15-14-19(16-31-20)22-10-6-7-11-23(22)27-32-34-35-33-27/h6-8,10-16,18H,5,9,17H2,1-4H3,(H,32,33,34,35).

What are the key properties of 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 528.06 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54574108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).