3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C25H29NO6 — CID 108702100

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC
InChIInChI=1S/C25H29NO6/c1-14-9-8-10-16(11-14)26-20(19(21(27)24(26)29)23(28)25(2,3)4)15-12-17(30-5)22(32-7)18(13-15)31-6/h8-13,20,27H,1-7H3
InChIKeyXUJPBQAMCHETFD-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108702100) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108702100
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC
InChIInChI=1S/C25H29NO6/c1-14-9-8-10-16(11-14)26-20(19(21(27)24(26)29)23(28)25(2,3)4)15-12-17(30-5)22(32-7)18(13-15)31-6/h8-13,20,27H,1-7H3
InChIKeyXUJPBQAMCHETFD-UHFFFAOYSA-N
XLogP4.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108575685
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632634
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702120
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108631953
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702279
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702516
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702080

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 108702100) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2cccc(C)c2)cc(OC)c1OC.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is XUJPBQAMCHETFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-14-9-8-10-16(11-14)26-20(19(21(27)24(26)29)23(28)25(2,3)4)15-12-17(30-5)22(32-7)18(13-15)31-6/h8-13,20,27H,1-7H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 439.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108702100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).