4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid

C29H31ClN2O4 — CID 160930883

About 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid

4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid (PubChem CID 160930883) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid
• PubChem CID: 160930883
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid
• SMILES: COC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C)cc2)c1C(=O)CC(C)(C)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H31ClN2O4/c1-19-7-9-20(10-8-19)18-32-25(23(31-27(32)30)15-16-29(4,5)36-6)24(33)17-28(2,3)22-13-11-21(12-14-22)26(34)35/h7-14H,17-18H2,1-6H3,(H,34,35)
• InChIKey: STGDCXOCWTZTTG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid?

The IUPAC name of 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid (CID 160930883) is 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid.

What is the SMILES notation for 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid?

The canonical SMILES for 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid is COC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C)cc2)c1C(=O)CC(C)(C)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid?

The InChIKey is STGDCXOCWTZTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-19-7-9-20(10-8-19)18-32-25(23(31-27(32)30)15-16-29(4,5)36-6)24(33)17-28(2,3)22-13-11-21(12-14-22)26(34)35/h7-14H,17-18H2,1-6H3,(H,34,35).

What are the key properties of 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid?

4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid has a molecular weight of 507.03 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-2-methyl-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 160930883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).