ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

C28H20BrNO7 — CID 108669354

IUPACethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H20BrNO7/c1-2-36-28(35)16-3-8-19(9-4-16)30-24(15-5-10-20(31)11-6-15)23(26(33)27(30)34)25(32)22-14-17-13-18(29)7-12-21(17)37-22/h3-14,24,31,33H,2H2,1H3
InChIKeyLNZNQQWWYAUKEA-UHFFFAOYSA-N
MW562.37 g/mol
LogP5.86
Rot. Bonds6

About ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108669354) has the molecular formula C28H20BrNO7 and a molecular weight of 562.37 g/mol. Its IUPAC name is ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108669354
Molecular FormulaC28H20BrNO7
Molecular Weight562.37 g/mol
Exact Mass561.04
IUPAC Nameethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H20BrNO7/c1-2-36-28(35)16-3-8-19(9-4-16)30-24(15-5-10-20(31)11-6-15)23(26(33)27(30)34)25(32)22-14-17-13-18(29)7-12-21(17)37-22/h3-14,24,31,33H,2H2,1H3
InChIKeyLNZNQQWWYAUKEA-UHFFFAOYSA-N
XLogP5.86
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.37
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
[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-(3,5-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108669180
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
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658377
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708
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)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677876
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108669354) is ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is LNZNQQWWYAUKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrNO7/c1-2-36-28(35)16-3-8-19(9-4-16)30-24(15-5-10-20(31)11-6-15)23(26(33)27(30)34)25(32)22-14-17-13-18(29)7-12-21(17)37-22/h3-14,24,31,33H,2H2,1H3.
What are the key properties of ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 562.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108669354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).