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

C28H28FN3O3 — CID 17007811

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

2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17007811) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
• PubChem CID: 17007811
• Molecular Formula: C28H28FN3O3
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.21
• IUPAC Name: 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
• SMILES: C=CCc1ccc(OCCCn2c(CNC(=O)c3ccccc3F)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H28FN3O3/c1-3-9-20-14-15-25(26(18-20)34-2)35-17-8-16-32-24-13-7-6-12-23(24)31-27(32)19-30-28(33)21-10-4-5-11-22(21)29/h3-7,10-15,18H,1,8-9,16-17,19H2,2H3,(H,30,33)
• InChIKey: OZOPQOWKFRARFU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.31
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 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The IUPAC name of 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (CID 17007811) is 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is C=CCc1ccc(OCCCn2c(CNC(=O)c3ccccc3F)nc3ccccc32)c(OC)c1.

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

The InChIKey is OZOPQOWKFRARFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-3-9-20-14-15-25(26(18-20)34-2)35-17-8-16-32-24-13-7-6-12-23(24)31-27(32)19-30-28(33)21-10-4-5-11-22(21)29/h3-7,10-15,18H,1,8-9,16-17,19H2,2H3,(H,30,33).

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

2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17007811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).