3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid

C25H16ClF4NO3 — CID 11294771

About 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid

3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (PubChem CID 11294771) has the molecular formula C25H16ClF4NO3 and a molecular weight of 489.85 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
• PubChem CID: 11294771
• Molecular Formula: C25H16ClF4NO3
• Molecular Weight: 489.85 g/mol
• Exact Mass: 489.08
• IUPAC Name: 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1
• InChI: InChI=1S/C25H16ClF4NO3/c26-17-6-10-22(34-14-15-4-7-18(27)8-5-15)20(13-17)21-9-11-23(25(28,29)30)31(21)19-3-1-2-16(12-19)24(32)33/h1-13H,14H2,(H,32,33)
• InChIKey: ICHVAUAKAIUONA-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.85
LogP ≤ 5	7.23
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 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (CID 11294771) is 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1.

What is the InChIKey of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?

The InChIKey is ICHVAUAKAIUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4NO3/c26-17-6-10-22(34-14-15-4-7-18(27)8-5-15)20(13-17)21-9-11-23(25(28,29)30)31(21)19-3-1-2-16(12-19)24(32)33/h1-13H,14H2,(H,32,33).

What are the key properties of 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?

3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 489.85 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11294771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).