2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

C32H36N2O3 — CID 19102846

About 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19102846) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19102846
• Molecular Formula: C32H36N2O3
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.27
• IUPAC Name: 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCCc1nc2cc(CC)c(=O)c(CC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C32H36N2O3/c1-4-7-8-9-14-30-33-28-19-23(5-2)31(35)24(6-3)20-29(28)34(30)21-22-15-17-25(18-16-22)26-12-10-11-13-27(26)32(36)37/h10-13,15-20H,4-9,14,21H2,1-3H3,(H,36,37)
• InChIKey: GHKPHEPYPURYRD-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	7.06
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-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 19102846) is 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCCCc1nc2cc(CC)c(=O)c(CC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is GHKPHEPYPURYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-4-7-8-9-14-30-33-28-19-23(5-2)31(35)24(6-3)20-29(28)34(30)21-22-15-17-25(18-16-22)26-12-10-11-13-27(26)32(36)37/h10-13,15-20H,4-9,14,21H2,1-3H3,(H,36,37).

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

2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 496.65 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19102846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).