3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

C29H24BrNO6 — CID 108677876

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2)cc1OCC
InChIInChI=1S/C29H24BrNO6/c1-3-35-22-13-11-20(16-23(22)36-4-2)31-26(17-8-6-5-7-9-17)25(28(33)29(31)34)27(32)24-15-18-14-19(30)10-12-21(18)37-24/h5-16,26,33H,3-4H2,1-2H3
InChIKeyHQXZWUWRUKXRNY-UHFFFAOYSA-N
MW562.42 g/mol
LogP6.78
Rot. Bonds8

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 108677876) has the molecular formula C29H24BrNO6 and a molecular weight of 562.42 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID108677876
Molecular FormulaC29H24BrNO6
Molecular Weight562.42 g/mol
Exact Mass561.08
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2)cc1OCC
InChIInChI=1S/C29H24BrNO6/c1-3-35-22-13-11-20(16-23(22)36-4-2)31-26(17-8-6-5-7-9-17)25(28(33)29(31)34)27(32)24-15-18-14-19(30)10-12-21(18)37-24/h5-16,26,33H,3-4H2,1-2H3
InChIKeyHQXZWUWRUKXRNY-UHFFFAOYSA-N
XLogP6.78
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597798
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108677874
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584359
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675875
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108599174
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677875
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108717191
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598404
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589747
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108669354

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 108677876) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2)cc1OCC.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is HQXZWUWRUKXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO6/c1-3-35-22-13-11-20(16-23(22)36-4-2)31-26(17-8-6-5-7-9-17)25(28(33)29(31)34)27(32)24-15-18-14-19(30)10-12-21(18)37-24/h5-16,26,33H,3-4H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 562.42 g/mol, XLogP of 6.78, 8 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)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 108677876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).