3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C31H28BrNO5 — CID 108717191

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C31H28BrNO5/c1-5-37-23-8-6-7-22(17-23)33-27(18-9-11-20(12-10-18)31(2,3)4)26(29(35)30(33)36)28(34)25-16-19-15-21(32)13-14-24(19)38-25/h6-17,27,35H,5H2,1-4H3
InChIKeyJGZHGEZTFCUNNR-UHFFFAOYSA-N
MW574.47 g/mol
LogP7.67
Rot. Bonds6

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108717191) has the molecular formula C31H28BrNO5 and a molecular weight of 574.47 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108717191
Molecular FormulaC31H28BrNO5
Molecular Weight574.47 g/mol
Exact Mass573.12
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C31H28BrNO5/c1-5-37-23-8-6-7-22(17-23)33-27(18-9-11-20(12-10-18)31(2,3)4)26(29(35)30(33)36)28(34)25-16-19-15-21(32)13-14-24(19)38-25/h6-17,27,35H,5H2,1-4H3
InChIKeyJGZHGEZTFCUNNR-UHFFFAOYSA-N
XLogP7.67
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.47
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108717104
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597798
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675875
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678650
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481
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-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679597
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108670699
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-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679426
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108717191) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is JGZHGEZTFCUNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrNO5/c1-5-37-23-8-6-7-22(17-23)33-27(18-9-11-20(12-10-18)31(2,3)4)26(29(35)30(33)36)28(34)25-16-19-15-21(32)13-14-24(19)38-25/h6-17,27,35H,5H2,1-4H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 574.47 g/mol, XLogP of 7.67, 6 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-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108717191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).