3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

C26H17BrFNO5 — CID 108575451

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2cccc(F)c2)cc1
InChIInChI=1S/C26H17BrFNO5/c1-33-19-8-5-14(6-9-19)23-22(24(30)21-12-15-11-16(27)7-10-20(15)34-21)25(31)26(32)29(23)18-4-2-3-17(28)13-18/h2-13,23,31H,1H3
InChIKeyRGHIOJYQRQHBNY-UHFFFAOYSA-N
MW522.33 g/mol
LogP6.13
Rot. Bonds5

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108575451) has the molecular formula C26H17BrFNO5 and a molecular weight of 522.33 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108575451
Molecular FormulaC26H17BrFNO5
Molecular Weight522.33 g/mol
Exact Mass521.03
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2cccc(F)c2)cc1
InChIInChI=1S/C26H17BrFNO5/c1-33-19-8-5-14(6-9-19)23-22(24(30)21-12-15-11-16(27)7-10-20(15)34-21)25(31)26(32)29(23)18-4-2-3-17(28)13-18/h2-13,23,31H,1H3
InChIKeyRGHIOJYQRQHBNY-UHFFFAOYSA-N
XLogP6.13
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 108575451) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2cccc(F)c2)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is RGHIOJYQRQHBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrFNO5/c1-33-19-8-5-14(6-9-19)23-22(24(30)21-12-15-11-16(27)7-10-20(15)34-21)25(31)26(32)29(23)18-4-2-3-17(28)13-18/h2-13,23,31H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 522.33 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108575451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).