5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid

C25H16BrClF3NO3 — CID 58854340

About 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid

5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid (PubChem CID 58854340) has the molecular formula C25H16BrClF3NO3 and a molecular weight of 550.76 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid
• PubChem CID: 58854340
• Molecular Formula: C25H16BrClF3NO3
• Molecular Weight: 550.76 g/mol
• Exact Mass: 549.00
• IUPAC Name: 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid
• SMILES: Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C25H16BrClF3NO3/c1-13-2-6-23(31(13)16-4-5-20(27)17(11-16)25(32)33)18-8-14(26)3-7-24(18)34-12-19-21(29)9-15(28)10-22(19)30/h2-11H,12H2,1H3,(H,32,33)
• InChIKey: CXGZNJLSGCHIIL-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.76
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid?

The IUPAC name of 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid (CID 58854340) is 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid?

The canonical SMILES for 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid?

The InChIKey is CXGZNJLSGCHIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClF3NO3/c1-13-2-6-23(31(13)16-4-5-20(27)17(11-16)25(32)33)18-8-14(26)3-7-24(18)34-12-19-21(29)9-15(28)10-22(19)30/h2-11H,12H2,1H3,(H,32,33).

What are the key properties of 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid?

5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid has a molecular weight of 550.76 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 58854340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).