4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide

C30H32FN3O3 — CID 16984484

About 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide

4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984484) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984484
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: C=CCc1ccc(OCCCn2c(CCCNC(=O)c3ccc(F)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H32FN3O3/c1-3-8-22-12-17-27(28(21-22)36-2)37-20-7-19-34-26-10-5-4-9-25(26)33-29(34)11-6-18-32-30(35)23-13-15-24(31)16-14-23/h3-5,9-10,12-17,21H,1,6-8,11,18-20H2,2H3,(H,32,35)
• InChIKey: RQTLUVAQWZLCTL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (CID 16984484) is 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is C=CCc1ccc(OCCCn2c(CCCNC(=O)c3ccc(F)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is RQTLUVAQWZLCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-3-8-22-12-17-27(28(21-22)36-2)37-20-7-19-34-26-10-5-4-9-25(26)33-29(34)11-6-18-32-30(35)23-13-15-24(31)16-14-23/h3-5,9-10,12-17,21H,1,6-8,11,18-20H2,2H3,(H,32,35).

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

4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 501.60 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).