2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid

C26H26F2N4O6 — CID 162752423

About 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid

2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid (PubChem CID 162752423) has the molecular formula C26H26F2N4O6 and a molecular weight of 528.51 g/mol. Its IUPAC name is 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid
• PubChem CID: 162752423
• Molecular Formula: C26H26F2N4O6
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid
• SMILES: CNc1cc(OCCC(C)Oc2cc(/C=C/C=C(\N)n3ccnc3)c(C(=O)O)cc2F)c(F)cc1C(=O)O
• InChI: InChI=1S/C26H26F2N4O6/c1-15(6-9-37-22-13-21(30-2)18(26(35)36)12-19(22)27)38-23-10-16(17(25(33)34)11-20(23)28)4-3-5-24(29)32-8-7-31-14-32/h3-5,7-8,10-15,30H,6,9,29H2,1-2H3,(H,33,34)(H,35,36)/b4-3+,24-5+
• InChIKey: NSFPRXUIYIKCIX-IGYSHPSXSA-N
• XLogP: 4.31
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid?

The IUPAC name of 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid (CID 162752423) is 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid.

What is the SMILES notation for 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid?

The canonical SMILES for 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid is CNc1cc(OCCC(C)Oc2cc(/C=C/C=C(\N)n3ccnc3)c(C(=O)O)cc2F)c(F)cc1C(=O)O.

What is the InChIKey of 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid?

The InChIKey is NSFPRXUIYIKCIX-IGYSHPSXSA-N. The full InChI is InChI=1S/C26H26F2N4O6/c1-15(6-9-37-22-13-21(30-2)18(26(35)36)12-19(22)27)38-23-10-16(17(25(33)34)11-20(23)28)4-3-5-24(29)32-8-7-31-14-32/h3-5,7-8,10-15,30H,6,9,29H2,1-2H3,(H,33,34)(H,35,36)/b4-3+,24-5+.

What are the key properties of 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid?

2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid has a molecular weight of 528.51 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid is sourced from PubChem (CID 162752423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).