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

C24H22BrNO6 — CID 108636461

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCOC)c1
InChIInChI=1S/C24H22BrNO6/c1-3-31-17-6-4-5-14(12-17)21-20(23(28)24(29)26(21)9-10-30-2)22(27)19-13-15-11-16(25)7-8-18(15)32-19/h4-8,11-13,21,28H,3,9-10H2,1-2H3
InChIKeyYTULXNLPPWUBMZ-UHFFFAOYSA-N
MW500.35 g/mol
LogP4.82
Rot. Bonds8

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 108636461) has the molecular formula C24H22BrNO6 and a molecular weight of 500.35 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
PubChem CID108636461
Molecular FormulaC24H22BrNO6
Molecular Weight500.35 g/mol
Exact Mass499.06
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCOC)c1
InChIInChI=1S/C24H22BrNO6/c1-3-31-17-6-4-5-14(12-17)21-20(23(28)24(29)26(21)9-10-30-2)22(27)19-13-15-11-16(25)7-8-18(15)32-19/h4-8,11-13,21,28H,3,9-10H2,1-2H3
InChIKeyYTULXNLPPWUBMZ-UHFFFAOYSA-N
XLogP4.82
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108611967
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108585299
[3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108611276
2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3421860
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-phenyl-2H-pyrrol-5-one
CID 108640305
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-(4-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594790
(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 40637989
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-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 108636461) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCOC)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The InChIKey is YTULXNLPPWUBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO6/c1-3-31-17-6-4-5-14(12-17)21-20(23(28)24(29)26(21)9-10-30-2)22(27)19-13-15-11-16(25)7-8-18(15)32-19/h4-8,11-13,21,28H,3,9-10H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 500.35 g/mol, XLogP of 4.82, 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)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108636461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).