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

C30H27NO6 — CID 108704127

IUPAC3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cccc(C)c2C)ccc1OC
InChIInChI=1S/C30H27NO6/c1-5-36-24-16-20(13-14-23(24)35-4)27-26(28(32)25-15-19-10-6-7-12-22(19)37-25)29(33)30(34)31(27)21-11-8-9-17(2)18(21)3/h6-16,27,33H,5H2,1-4H3
InChIKeyAESXHBZNOFWSNA-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.24
Rot. Bonds7

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

3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108704127) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108704127
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cccc(C)c2C)ccc1OC
InChIInChI=1S/C30H27NO6/c1-5-36-24-16-20(13-14-23(24)35-4)27-26(28(32)25-15-19-10-6-7-12-22(19)37-25)29(33)30(34)31(27)21-11-8-9-17(2)18(21)3/h6-16,27,33H,5H2,1-4H3
InChIKeyAESXHBZNOFWSNA-UHFFFAOYSA-N
XLogP6.24
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703518
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108704431
1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704151
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-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715970
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-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 3315009
3-(1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108701295
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3719655
3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108688756

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108704127) is 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cccc(C)c2C)ccc1OC.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is AESXHBZNOFWSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-5-36-24-16-20(13-14-23(24)35-4)27-26(28(32)25-15-19-10-6-7-12-22(19)37-25)29(33)30(34)31(27)21-11-8-9-17(2)18(21)3/h6-16,27,33H,5H2,1-4H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 497.55 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108704127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).