3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C28H21Cl2NO6 — CID 108715970

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C28H21Cl2NO6/c1-3-36-22-12-15(7-9-20(22)32)25-24(26(33)23-13-16-11-17(29)8-10-21(16)37-23)27(34)28(35)31(25)19-6-4-5-18(30)14(19)2/h4-13,25,32,34H,3H2,1-2H3
InChIKeyKCRLXLNLAYKRKT-UHFFFAOYSA-N
MW538.38 g/mol
LogP6.94
Rot. Bonds6

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108715970) has the molecular formula C28H21Cl2NO6 and a molecular weight of 538.38 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108715970
Molecular FormulaC28H21Cl2NO6
Molecular Weight538.38 g/mol
Exact Mass537.07
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C28H21Cl2NO6/c1-3-36-22-12-15(7-9-20(22)32)25-24(26(33)23-13-16-11-17(29)8-10-21(16)37-23)27(34)28(35)31(25)19-6-4-5-18(30)14(19)2/h4-13,25,32,34H,3H2,1-2H3
InChIKeyKCRLXLNLAYKRKT-UHFFFAOYSA-N
XLogP6.94
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.38
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108715709
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620648
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108718145
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715977
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
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)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584704
3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704127
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methylphenyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
CID 108712198

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108715970) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(Cl)c2C)ccc1O.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is KCRLXLNLAYKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO6/c1-3-36-22-12-15(7-9-20(22)32)25-24(26(33)23-13-16-11-17(29)8-10-21(16)37-23)27(34)28(35)31(25)19-6-4-5-18(30)14(19)2/h4-13,25,32,34H,3H2,1-2H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 538.38 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108715970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).