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

C29H30ClN7O — CID 54490228

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

4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 54490228) has the molecular formula C29H30ClN7O and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54490228
• Molecular Formula: C29H30ClN7O
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.22
• IUPAC Name: 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(Cl)cccc2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C29H30ClN7O/c1-3-5-11-22-19-37(27-21(9-4-2)10-8-14-25(27)30)29(38)36(22)18-20-15-16-26(31-17-20)23-12-6-7-13-24(23)28-32-34-35-33-28/h6-8,10,12-17,19H,3-5,9,11,18H2,1-2H3,(H,32,33,34,35)
• InChIKey: XVENSGLSVIIGSO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 54490228) is 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(Cl)cccc2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

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

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

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

4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 528.06 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54490228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).