2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

C37H46N2O3 — CID 19102909

About 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19102909) has the molecular formula C37H46N2O3 and a molecular weight of 566.79 g/mol. Its IUPAC name is 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19102909
• Molecular Formula: C37H46N2O3
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.35
• IUPAC Name: 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCc1cc2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2cc(CCCCCC)c1=O
• InChI: InChI=1S/C37H46N2O3/c1-4-7-9-11-16-29-24-33-34(25-30(36(29)40)17-12-10-8-5-2)39(35(38-33)15-6-3)26-27-20-22-28(23-21-27)31-18-13-14-19-32(31)37(41)42/h13-14,18-25H,4-12,15-17,26H2,1-3H3,(H,41,42)
• InChIKey: HNHQFMPWQWVOOJ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 19102909) is 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCCCc1cc2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2cc(CCCCCC)c1=O.

What is the InChIKey of 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The InChIKey is HNHQFMPWQWVOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O3/c1-4-7-9-11-16-29-24-33-34(25-30(36(29)40)17-12-10-8-5-2)39(35(38-33)15-6-3)26-27-20-22-28(23-21-27)31-18-13-14-19-32(31)37(41)42/h13-14,18-25H,4-12,15-17,26H2,1-3H3,(H,41,42).

What are the key properties of 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 566.79 g/mol, XLogP of 9.01, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19102909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).