3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

C24H22BrNO7 — CID 108585299

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCOC)ccc1O
InChIInChI=1S/C24H22BrNO7/c1-3-32-18-11-13(4-6-16(18)27)21-20(23(29)24(30)26(21)8-9-31-2)22(28)19-12-14-10-15(25)5-7-17(14)33-19/h4-7,10-12,21,27,29H,3,8-9H2,1-2H3
InChIKeyOBXDWMSCDHPFOU-UHFFFAOYSA-N
MW516.34 g/mol
LogP4.52
Rot. Bonds8

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 108585299) has the molecular formula C24H22BrNO7 and a molecular weight of 516.34 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
PubChem CID108585299
Molecular FormulaC24H22BrNO7
Molecular Weight516.34 g/mol
Exact Mass515.06
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCOC)ccc1O
InChIInChI=1S/C24H22BrNO7/c1-3-32-18-11-13(4-6-16(18)27)21-20(23(29)24(30)26(21)8-9-31-2)22(28)19-12-14-10-15(25)5-7-17(14)33-19/h4-7,10-12,21,27,29H,3,8-9H2,1-2H3
InChIKeyOBXDWMSCDHPFOU-UHFFFAOYSA-N
XLogP4.52
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108663929
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108636461
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620648
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594790
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108664016
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108705390
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595435
3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3492925
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108611967

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 108585299) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCOC)ccc1O.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The InChIKey is OBXDWMSCDHPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO7/c1-3-32-18-11-13(4-6-16(18)27)21-20(23(29)24(30)26(21)8-9-31-2)22(28)19-12-14-10-15(25)5-7-17(14)33-19/h4-7,10-12,21,27,29H,3,8-9H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 516.34 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108585299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).