3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

C25H14BrF3N2O5 — CID 108672831

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108672831) has the molecular formula C25H14BrF3N2O5 and a molecular weight of 559.29 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
• PubChem CID: 108672831
• Molecular Formula: C25H14BrF3N2O5
• Molecular Weight: 559.29 g/mol
• Exact Mass: 558.00
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2cccc(OC(F)(F)F)c2)C1c1cccnc1)c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C25H14BrF3N2O5/c26-15-6-7-18-14(9-15)10-19(35-18)22(32)20-21(13-3-2-8-30-12-13)31(24(34)23(20)33)16-4-1-5-17(11-16)36-25(27,28)29/h1-12,21,33H
• InChIKey: VWQAKFOBCXZJBD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.29
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 108672831) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2cccc(OC(F)(F)F)c2)C1c1cccnc1)c1cc2cc(Br)ccc2o1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?

The InChIKey is VWQAKFOBCXZJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrF3N2O5/c26-15-6-7-18-14(9-15)10-19(35-18)22(32)20-21(13-3-2-8-30-12-13)31(24(34)23(20)33)16-4-1-5-17(11-16)36-25(27,28)29/h1-12,21,33H.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 559.29 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108672831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).