4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one

C30H32ClN3O2 — CID 18889075

About 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one

4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one (PubChem CID 18889075) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
• PubChem CID: 18889075
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
• SMILES: CC(C)(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C30H32ClN3O2/c1-30(2,3)24-9-4-7-12-27(24)36-18-8-17-33-26-11-6-5-10-25(26)32-29(33)21-19-28(35)34(20-21)23-15-13-22(31)14-16-23/h4-7,9-16,21H,8,17-20H2,1-3H3
• InChIKey: IQRCKFUJOQRTEL-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
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 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one (CID 18889075) is 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one is CC(C)(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccc(Cl)cc3)C2)nc2ccccc21.

What is the InChIKey of 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?

The InChIKey is IQRCKFUJOQRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-30(2,3)24-9-4-7-12-27(24)36-18-8-17-33-26-11-6-5-10-25(26)32-29(33)21-19-28(35)34(20-21)23-15-13-22(31)14-16-23/h4-7,9-16,21H,8,17-20H2,1-3H3.

What are the key properties of 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?

4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one has a molecular weight of 502.06 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 18889075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).