3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C28H16F5N3O4 — CID 135438399

About 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135438399) has the molecular formula C28H16F5N3O4 and a molecular weight of 553.44 g/mol. Its IUPAC name is 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
• PubChem CID: 135438399
• Molecular Formula: C28H16F5N3O4
• Molecular Weight: 553.44 g/mol
• Exact Mass: 553.11
• IUPAC Name: 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(-c4ccc(F)c(C(F)(F)F)c4)c4ccc(F)cc34)c2O)c1
• InChI: InChI=1S/C28H16F5N3O4/c29-16-7-10-23-19(12-16)24(26(38)36(23)17-8-9-21(30)20(13-17)28(31,32)33)35-34-22-6-2-5-18(25(22)37)14-3-1-4-15(11-14)27(39)40/h1-13,37-38H,(H,39,40)/b35-34+
• InChIKey: UPMXYPYFZZOSPR-XAHDOWKMSA-N
• XLogP: 8.12
• TPSA: 107.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?

The IUPAC name of 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135438399) is 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

What is the SMILES notation for 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?

The canonical SMILES for 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(/N=N/c3c(O)n(-c4ccc(F)c(C(F)(F)F)c4)c4ccc(F)cc34)c2O)c1.

What is the InChIKey of 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?

The InChIKey is UPMXYPYFZZOSPR-XAHDOWKMSA-N. The full InChI is InChI=1S/C28H16F5N3O4/c29-16-7-10-23-19(12-16)24(26(38)36(23)17-8-9-21(30)20(13-17)28(31,32)33)35-34-22-6-2-5-18(25(22)37)14-3-1-4-15(11-14)27(39)40/h1-13,37-38H,(H,39,40)/b35-34+.

What are the key properties of 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?

3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 553.44 g/mol, XLogP of 8.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135438399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).