2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid

C26H17ClF5NO3 — CID 58854312

About 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid

2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 58854312) has the molecular formula C26H17ClF5NO3 and a molecular weight of 521.87 g/mol. Its IUPAC name is 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
• PubChem CID: 58854312
• Molecular Formula: C26H17ClF5NO3
• Molecular Weight: 521.87 g/mol
• Exact Mass: 521.08
• IUPAC Name: 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C26H17ClF5NO3/c1-14-2-8-23(33(14)18-6-7-21(27)19(12-18)25(34)35)20-10-16(26(30,31)32)4-9-24(20)36-13-15-3-5-17(28)11-22(15)29/h2-12H,13H2,1H3,(H,34,35)
• InChIKey: DBKAZJWBGHLSFA-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.87
LogP ≤ 5	7.68
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 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 58854312) is 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)n1-c1ccc(Cl)c(C(=O)O)c1.

What is the InChIKey of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?

The InChIKey is DBKAZJWBGHLSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF5NO3/c1-14-2-8-23(33(14)18-6-7-21(27)19(12-18)25(34)35)20-10-16(26(30,31)32)4-9-24(20)36-13-15-3-5-17(28)11-22(15)29/h2-12H,13H2,1H3,(H,34,35).

What are the key properties of 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid?

2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 521.87 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 58854312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).