4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

C30H31N3O3 — CID 17002565

About 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (PubChem CID 17002565) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
• PubChem CID: 17002565
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
• SMILES: C=CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H31N3O3/c1-3-10-22-15-16-27(28(19-22)35-2)36-18-9-17-32-26-14-8-7-13-25(26)31-30(32)23-20-29(34)33(21-23)24-11-5-4-6-12-24/h3-8,11-16,19,23H,1,9-10,17-18,20-21H2,2H3
• InChIKey: FNTUTSRCWFRIFY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (CID 17002565) is 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is C=CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?

The InChIKey is FNTUTSRCWFRIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-3-10-22-15-16-27(28(19-22)35-2)36-18-9-17-32-26-14-8-7-13-25(26)31-30(32)23-20-29(34)33(21-23)24-11-5-4-6-12-24/h3-8,11-16,19,23H,1,9-10,17-18,20-21H2,2H3.

What are the key properties of 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?

4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 481.60 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 17002565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).