3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

C39H44ClN3O3 — CID 59699311

About 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699311) has the molecular formula C39H44ClN3O3 and a molecular weight of 638.25 g/mol. Its IUPAC name is 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699311
• Molecular Formula: C39H44ClN3O3
• Molecular Weight: 638.25 g/mol
• Exact Mass: 637.31
• IUPAC Name: 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2CCCOc2ccccc2)cc1
• InChI: InChI=1S/C39H44ClN3O3/c1-3-42(4-2)26-9-28-45-37-23-19-34(20-24-37)43-30-38(41-39(43)12-8-27-44-35-10-6-5-7-11-35)32-15-21-36(22-16-32)46-29-25-31-13-17-33(40)18-14-31/h5-7,10-11,13-24,30H,3-4,8-9,12,25-29H2,1-2H3
• InChIKey: OBFDWAIKDKUNRZ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.25
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699311) is 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2CCCOc2ccccc2)cc1.

What is the InChIKey of 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is OBFDWAIKDKUNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN3O3/c1-3-42(4-2)26-9-28-45-37-23-19-34(20-24-37)43-30-38(41-39(43)12-8-27-44-35-10-6-5-7-11-35)32-15-21-36(22-16-32)46-29-25-31-13-17-33(40)18-14-31/h5-7,10-11,13-24,30H,3-4,8-9,12,25-29H2,1-2H3.

What are the key properties of 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 638.25 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).