3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C52H40Br4F2N2O6 — CID 159289569

About 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 159289569) has the molecular formula C52H40Br4F2N2O6 and a molecular weight of 1146.51 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
• PubChem CID: 159289569
• Molecular Formula: C52H40Br4F2N2O6
• Molecular Weight: 1146.51 g/mol
• Exact Mass: 1141.96
• IUPAC Name: 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(Br)cc2F)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Br)cc2F)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H22Br2FNO3.C25H18Br2FNO3/c1-3-33-27(32)18-5-4-6-22(13-18)31-17(2)7-11-25(31)23-14-20(28)10-12-26(23)34-16-19-8-9-21(29)15-24(19)30;1-15-5-9-23(29(15)20-4-2-3-16(11-20)25(30)31)21-12-18(26)8-10-24(21)32-14-17-6-7-19(27)13-22(17)28/h4-15H,3,16H2,1-2H3;2-13H,14H2,1H3,(H,30,31)
• InChIKey: KZYANQGRIWCZOQ-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 91.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.51
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The IUPAC name of 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 159289569) is 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

What is the SMILES notation for 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The canonical SMILES for 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(Br)cc2F)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Br)cc2F)n1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The InChIKey is KZYANQGRIWCZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2FNO3.C25H18Br2FNO3/c1-3-33-27(32)18-5-4-6-22(13-18)31-17(2)7-11-25(31)23-14-20(28)10-12-26(23)34-16-19-8-9-21(29)15-24(19)30;1-15-5-9-23(29(15)20-4-2-3-16(11-20)25(30)31)21-12-18(26)8-10-24(21)32-14-17-6-7-19(27)13-22(17)28/h4-15H,3,16H2,1-2H3;2-13H,14H2,1H3,(H,30,31).

What are the key properties of 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 1146.51 g/mol, XLogP of 15.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 159289569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).