1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one

C26H15Cl2NO6 — CID 108678737

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H15Cl2NO6/c27-15-3-1-13(2-4-15)23-22(24(30)21-10-14-9-16(28)5-7-18(14)35-21)25(31)26(32)29(23)17-6-8-19-20(11-17)34-12-33-19/h1-11,23,31H,12H2
InChIKeyMLEHLMTWAJHUSI-UHFFFAOYSA-N
MW508.31 g/mol
LogP6.25
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108678737) has the molecular formula C26H15Cl2NO6 and a molecular weight of 508.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108678737
Molecular FormulaC26H15Cl2NO6
Molecular Weight508.31 g/mol
Exact Mass507.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H15Cl2NO6/c27-15-3-1-13(2-4-15)23-22(24(30)21-10-14-9-16(28)5-7-18(14)35-21)25(31)26(32)29(23)17-6-8-19-20(11-17)34-12-33-19/h1-11,23,31H,12H2
InChIKeyMLEHLMTWAJHUSI-UHFFFAOYSA-N
XLogP6.25
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.31
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674742
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687667
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678650
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108710458
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-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
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-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108708067
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108678737) is 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is MLEHLMTWAJHUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2NO6/c27-15-3-1-13(2-4-15)23-22(24(30)21-10-14-9-16(28)5-7-18(14)35-21)25(31)26(32)29(23)17-6-8-19-20(11-17)34-12-33-19/h1-11,23,31H,12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 508.31 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108678737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).