3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C31H28ClNO7 — CID 108703736

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2cc(C)cc(C)c2)ccc1OC
InChIInChI=1S/C31H28ClNO7/c1-6-39-23-13-18(7-8-22(23)37-4)27-26(29(35)31(36)33(27)21-10-16(2)9-17(3)11-21)28(34)24-14-19-12-20(32)15-25(38-5)30(19)40-24/h7-15,27,35H,6H2,1-5H3
InChIKeyHWLIORIXKDSJHT-UHFFFAOYSA-N
MW562.02 g/mol
LogP6.90
Rot. Bonds8

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108703736) has the molecular formula C31H28ClNO7 and a molecular weight of 562.02 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108703736
Molecular FormulaC31H28ClNO7
Molecular Weight562.02 g/mol
Exact Mass561.16
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2cc(C)cc(C)c2)ccc1OC
InChIInChI=1S/C31H28ClNO7/c1-6-39-23-13-18(7-8-22(23)37-4)27-26(29(35)31(36)33(27)21-10-16(2)9-17(3)11-21)28(34)24-14-19-12-20(32)15-25(38-5)30(19)40-24/h7-15,27,35H,6H2,1-5H3
InChIKeyHWLIORIXKDSJHT-UHFFFAOYSA-N
XLogP6.90
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108703735
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715537
1-(1H-benzimidazol-2-yl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108705128
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629085
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682897
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(5-chloro-2-methylphenyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108701166
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108703909
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703561
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108580942
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108704431
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108703736) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2cc(C)cc(C)c2)ccc1OC.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is HWLIORIXKDSJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO7/c1-6-39-23-13-18(7-8-22(23)37-4)27-26(29(35)31(36)33(27)21-10-16(2)9-17(3)11-21)28(34)24-14-19-12-20(32)15-25(38-5)30(19)40-24/h7-15,27,35H,6H2,1-5H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 562.02 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108703736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).