4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol

C24H18BrF2NO2 — CID 142835104

About 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol

4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol (PubChem CID 142835104) has the molecular formula C24H18BrF2NO2 and a molecular weight of 470.31 g/mol. Its IUPAC name is 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol.

Molecular Properties

• Compound Name: 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol
• PubChem CID: 142835104
• Molecular Formula: C24H18BrF2NO2
• Molecular Weight: 470.31 g/mol
• Exact Mass: 469.05
• IUPAC Name: 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol
• SMILES: Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(O)cc1
• InChI: InChI=1S/C24H18BrF2NO2/c1-15-2-10-23(28(15)19-6-8-20(29)9-7-19)21-12-17(25)4-11-24(21)30-14-16-3-5-18(26)13-22(16)27/h2-13,29H,14H2,1H3
• InChIKey: GTIUHWATEBFATN-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 34.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.31
LogP ≤ 5	6.78
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 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol?

The IUPAC name of 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol (CID 142835104) is 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol.

What is the SMILES notation for 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol?

The canonical SMILES for 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(O)cc1.

What is the InChIKey of 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol?

The InChIKey is GTIUHWATEBFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF2NO2/c1-15-2-10-23(28(15)19-6-8-20(29)9-7-19)21-12-17(25)4-11-24(21)30-14-16-3-5-18(26)13-22(16)27/h2-13,29H,14H2,1H3.

What are the key properties of 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol?

4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol has a molecular weight of 470.31 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol is sourced from PubChem (CID 142835104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).