3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one

C24H22BrNO6 — CID 108664016

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C24H22BrNO6/c1-3-4-9-26-21(13-5-7-18(31-2)16(27)11-13)20(23(29)24(26)30)22(28)19-12-14-10-15(25)6-8-17(14)32-19/h5-8,10-12,21,27,29H,3-4,9H2,1-2H3
InChIKeyCVDHEGHYGCVNFV-UHFFFAOYSA-N
MW500.35 g/mol
LogP5.29
Rot. Bonds7

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108664016) 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)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108664016
Molecular FormulaC24H22BrNO6
Molecular Weight500.35 g/mol
Exact Mass499.06
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C24H22BrNO6/c1-3-4-9-26-21(13-5-7-18(31-2)16(27)11-13)20(23(29)24(26)30)22(28)19-12-14-10-15(25)6-8-17(14)32-19/h5-8,10-12,21,27,29H,3-4,9H2,1-2H3
InChIKeyCVDHEGHYGCVNFV-UHFFFAOYSA-N
XLogP5.29
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108663929
1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108664014
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635063
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108703476
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108644090
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108585299
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108688627
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595435
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)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (CID 108664016) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(OC)c(O)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is CVDHEGHYGCVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO6/c1-3-4-9-26-21(13-5-7-18(31-2)16(27)11-13)20(23(29)24(26)30)22(28)19-12-14-10-15(25)6-8-17(14)32-19/h5-8,10-12,21,27,29H,3-4,9H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 500.35 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 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-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108664016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).