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

C26H17BrFNO5 — CID 108601073

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H17BrFNO5/c1-33-19-9-7-18(8-10-19)29-23(14-2-5-17(28)6-3-14)22(25(31)26(29)32)24(30)21-13-15-12-16(27)4-11-20(15)34-21/h2-13,23,31H,1H3
InChIKeyHTFDWBBAQGKVSW-UHFFFAOYSA-N
MW522.33 g/mol
LogP6.13
Rot. Bonds5

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108601073) 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)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108601073
Molecular FormulaC26H17BrFNO5
Molecular Weight522.33 g/mol
Exact Mass521.03
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H17BrFNO5/c1-33-19-9-7-18(8-10-19)29-23(14-2-5-17(28)6-3-14)22(25(31)26(29)32)24(30)21-13-15-12-16(27)4-11-20(15)34-21/h2-13,23,31H,1H3
InChIKeyHTFDWBBAQGKVSW-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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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697592
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682898
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
[4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687670
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108601594
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679426
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108599174
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628999
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108688627
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108669354
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600043

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 108601073) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is HTFDWBBAQGKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrFNO5/c1-33-19-9-7-18(8-10-19)29-23(14-2-5-17(28)6-3-14)22(25(31)26(29)32)24(30)21-13-15-12-16(27)4-11-20(15)34-21/h2-13,23,31H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(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)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108601073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).