3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid

C28H23F4N3O3 — CID 167504859

About 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid

3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid (PubChem CID 167504859) has the molecular formula C28H23F4N3O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
• PubChem CID: 167504859
• Molecular Formula: C28H23F4N3O3
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.17
• IUPAC Name: 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid
• SMILES: C=Cc1c(NC)cc(F)c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c1F
• InChI: InChI=1S/C28H23F4N3O3/c1-3-19-23(33-2)13-22(30)27(26(19)32)38-18-8-9-21(29)20(12-18)28-34-14-17(35-28)11-16-6-4-5-15(25(16)31)7-10-24(36)37/h3-6,8-9,12-14,33H,1,7,10-11H2,2H3,(H,34,35)(H,36,37)
• InChIKey: UVPLCXARTBIZCJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid (CID 167504859) is 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid is C=Cc1c(NC)cc(F)c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c1F.

What is the InChIKey of 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?

The InChIKey is UVPLCXARTBIZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O3/c1-3-19-23(33-2)13-22(30)27(26(19)32)38-18-8-9-21(29)20(12-18)28-34-14-17(35-28)11-16-6-4-5-15(25(16)31)7-10-24(36)37/h3-6,8-9,12-14,33H,1,7,10-11H2,2H3,(H,34,35)(H,36,37).

What are the key properties of 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid?

3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid has a molecular weight of 525.50 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[5-[3-ethenyl-2,6-difluoro-4-(methylamino)phenoxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 167504859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).