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

C25H15ClF5NO3 — CID 11398071

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

3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (PubChem CID 11398071) has the molecular formula C25H15ClF5NO3 and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
• PubChem CID: 11398071
• Molecular Formula: C25H15ClF5NO3
• Molecular Weight: 507.84 g/mol
• Exact Mass: 507.07
• IUPAC Name: 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3F)ccc2C(F)(F)F)c1
• InChI: InChI=1S/C25H15ClF5NO3/c26-16-5-8-22(35-13-15-4-6-17(27)12-20(15)28)19(11-16)21-7-9-23(25(29,30)31)32(21)18-3-1-2-14(10-18)24(33)34/h1-12H,13H2,(H,33,34)
• InChIKey: KJNMYJDOGAOFGZ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.84
LogP ≤ 5	7.37
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-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid (CID 11398071) is 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3F)ccc2C(F)(F)F)c1.

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

The InChIKey is KJNMYJDOGAOFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5NO3/c26-16-5-8-22(35-13-15-4-6-17(27)12-20(15)28)19(11-16)21-7-9-23(25(29,30)31)32(21)18-3-1-2-14(10-18)24(33)34/h1-12H,13H2,(H,33,34).

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

3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 507.84 g/mol, XLogP of 7.37, 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-[(2,4-difluorophenyl)methoxy]phenyl]-5-(trifluoromethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11398071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).