4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide

C31H34FN3O3 — CID 16984514

About 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide

4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984514) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984514
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCCNC(=O)c3ccc(F)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H34FN3O3/c1-3-9-23-13-18-28(29(22-23)37-2)38-21-7-6-20-35-27-11-5-4-10-26(27)34-30(35)12-8-19-33-31(36)24-14-16-25(32)17-15-24/h3-5,9-11,13-18,22H,6-8,12,19-21H2,1-2H3,(H,33,36)/b9-3+
• InChIKey: ZVLHFMOZJSPYOI-YCRREMRBSA-N
• XLogP: 6.44
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide (CID 16984514) is 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide is C/C=C/c1ccc(OCCCCn2c(CCCNC(=O)c3ccc(F)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is ZVLHFMOZJSPYOI-YCRREMRBSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-3-9-23-13-18-28(29(22-23)37-2)38-21-7-6-20-35-27-11-5-4-10-26(27)34-30(35)12-8-19-33-31(36)24-14-16-25(32)17-15-24/h3-5,9-11,13-18,22H,6-8,12,19-21H2,1-2H3,(H,33,36)/b9-3+.

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

4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 515.63 g/mol, XLogP of 6.44, 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-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).