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

C26H17BrFNO5 — CID 108577130

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)cc2)c1
InChIInChI=1S/C26H17BrFNO5/c1-33-19-4-2-3-14(12-19)23-22(24(30)21-13-15-11-16(27)5-10-20(15)34-21)25(31)26(32)29(23)18-8-6-17(28)7-9-18/h2-13,23,31H,1H3
InChIKeyJOARNJSEKYMGOU-UHFFFAOYSA-N
MW522.33 g/mol
LogP6.13
Rot. Bonds5

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108577130) 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-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108577130
Molecular FormulaC26H17BrFNO5
Molecular Weight522.33 g/mol
Exact Mass521.03
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)cc2)c1
InChIInChI=1S/C26H17BrFNO5/c1-33-19-4-2-3-14(12-19)23-22(24(30)21-13-15-11-16(27)5-10-20(15)34-21)25(31)26(32)29(23)18-8-6-17(28)7-9-18/h2-13,23,31H,1H3
InChIKeyJOARNJSEKYMGOU-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-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 22937595
2-{4-[(5-Bromo-3-methyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}phenyl methyl ether
CID 986583
(5-Bromo-1-benzofuran-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 2991840
4-(Benzo[d]furan-2-ylcarbonyl)-1-[2-(dimethylamino)ethyl]-5-(3-bromophenyl)-3-hydroxy-3-pyrrolin-2-one
CID 3564285
4-(Benzo[d]furan-2-ylcarbonyl)-5-(3-bromophenyl)-3-hydroxy-1-(2-morpholin-4-yl ethyl)-3-pyrrolin-2-one
CID 3802907
4-(1-benzofuran-2-ylcarbonyl)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 5176213
5-Bromo-N-{[4-(dimethylamino)phenyl]methyl}-3-methyl-N-[(oxolan-2-YL)methyl]-1-benzofuran-2-carboxamide
CID 16014316
(5-Bromo-3-methyl-1-benzofuran-2-yl)[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 986586
1-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58044929
7-bromo-N-(4-fluorophenyl)-N-methyl-1-benzofuran-2-carboxamide
CID 166476089
4-(1-benzofuran-2-ylcarbonyl)-5-[4-(dimethylamino)phenyl]-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
CID 3592261
5-(4-Bromophenyl)-1-phenyl-3-diphenylmethoxy-4-(2-furanoyl)-3-pyrrolin-2-one
CID 129769500

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 108577130) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)cc2)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is JOARNJSEKYMGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrFNO5/c1-33-19-4-2-3-14(12-19)23-22(24(30)21-13-15-11-16(27)5-10-20(15)34-21)25(31)26(32)29(23)18-8-6-17(28)7-9-18/h2-13,23,31H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-(3-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-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).