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

C39H50N2O3 — CID 19822335

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

2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19822335) has the molecular formula C39H50N2O3 and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19822335
• Molecular Formula: C39H50N2O3
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.38
• IUPAC Name: 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCCc1cc2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2cc(CCCCCCC)c1=O
• InChI: InChI=1S/C39H50N2O3/c1-4-7-9-11-13-18-31-26-35-36(27-32(38(31)42)19-14-12-10-8-5-2)41(37(40-35)17-6-3)28-29-22-24-30(25-23-29)33-20-15-16-21-34(33)39(43)44/h15-16,20-27H,4-14,17-19,28H2,1-3H3,(H,43,44)
• InChIKey: UCWNHYVCTPDDLU-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	9.79
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-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 19822335) is 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCCCCc1cc2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2cc(CCCCCCC)c1=O.

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

The InChIKey is UCWNHYVCTPDDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O3/c1-4-7-9-11-13-18-31-26-35-36(27-32(38(31)42)19-14-12-10-8-5-2)41(37(40-35)17-6-3)28-29-22-24-30(25-23-29)33-20-15-16-21-34(33)39(43)44/h15-16,20-27H,4-14,17-19,28H2,1-3H3,(H,43,44).

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

2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 594.84 g/mol, XLogP of 9.79, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19822335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).