3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one

C29H22BrNO6 — CID 108683072

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C29H22BrNO6/c1-2-16-3-5-17(6-4-16)26-25(27(32)24-14-18-13-19(30)7-9-21(18)37-24)28(33)29(34)31(26)20-8-10-22-23(15-20)36-12-11-35-22/h3-10,13-15,26,33H,2,11-12H2,1H3
InChIKeyIZAHXUCLGOVOQB-UHFFFAOYSA-N
MW560.40 g/mol
LogP6.31
Rot. Bonds5

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108683072) has the molecular formula C29H22BrNO6 and a molecular weight of 560.40 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108683072
Molecular FormulaC29H22BrNO6
Molecular Weight560.40 g/mol
Exact Mass559.06
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C29H22BrNO6/c1-2-16-3-5-17(6-4-16)26-25(27(32)24-14-18-13-19(30)7-9-21(18)37-24)28(33)29(34)31(26)20-8-10-22-23(15-20)36-12-11-35-22/h3-10,13-15,26,33H,2,11-12H2,1H3
InChIKeyIZAHXUCLGOVOQB-UHFFFAOYSA-N
XLogP6.31
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682898
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658377
3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 108705780
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622448
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108669354
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625701
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678737
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697592
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674742

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108683072) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is IZAHXUCLGOVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrNO6/c1-2-16-3-5-17(6-4-16)26-25(27(32)24-14-18-13-19(30)7-9-21(18)37-24)28(33)29(34)31(26)20-8-10-22-23(15-20)36-12-11-35-22/h3-10,13-15,26,33H,2,11-12H2,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 560.40 g/mol, XLogP of 6.31, 5 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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108683072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).