3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one

C29H24N2O6 — CID 108705780

IUPAC3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C29H24N2O6/c1-30(2)19-9-7-17(8-10-19)26-25(27(32)24-15-18-5-3-4-6-21(18)37-24)28(33)29(34)31(26)20-11-12-22-23(16-20)36-14-13-35-22/h3-12,15-16,26,33H,13-14H2,1-2H3
InChIKeyKTDGBWVGGIIQEU-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.05
Rot. Bonds5

About 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108705780) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID108705780
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C29H24N2O6/c1-30(2)19-9-7-17(8-10-19)26-25(27(32)24-15-18-5-3-4-6-21(18)37-24)28(33)29(34)31(26)20-11-12-22-23(16-20)36-14-13-35-22/h3-12,15-16,26,33H,13-14H2,1-2H3
InChIKeyKTDGBWVGGIIQEU-UHFFFAOYSA-N
XLogP5.05
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 108581630
3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638614
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108616714
3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108615949
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678737
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598213
3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697204
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 3529608
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
methyl 2-[3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193749
(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6959633

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is CN(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is KTDGBWVGGIIQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-30(2)19-9-7-17(8-10-19)26-25(27(32)24-15-18-5-3-4-6-21(18)37-24)28(33)29(34)31(26)20-11-12-22-23(16-20)36-14-13-35-22/h3-12,15-16,26,33H,13-14H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 496.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108705780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).