1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C26H31NO4 — CID 108671509

IUPAC1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC(C)C)c2)cc1C
InChIInChI=1S/C26H31NO4/c1-15(2)12-22(28)23-24(19-8-7-9-21(14-19)31-16(3)4)27(26(30)25(23)29)20-11-10-17(5)18(6)13-20/h7-11,13-16,24,29H,12H2,1-6H3
InChIKeyTZMWFBCSQBVXNB-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.61
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one

1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108671509) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
PubChem CID108671509
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC(C)C)c2)cc1C
InChIInChI=1S/C26H31NO4/c1-15(2)12-22(28)23-24(19-8-7-9-21(14-19)31-16(3)4)27(26(30)25(23)29)20-11-10-17(5)18(6)13-20/h7-11,13-16,24,29H,12H2,1-6H3
InChIKeyTZMWFBCSQBVXNB-UHFFFAOYSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721171
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577544
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108712581
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108713606
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108667858
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108604999
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108671509) is 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(OC(C)C)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
The InChIKey is TZMWFBCSQBVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-15(2)12-22(28)23-24(19-8-7-9-21(14-19)31-16(3)4)27(26(30)25(23)29)20-11-10-17(5)18(6)13-20/h7-11,13-16,24,29H,12H2,1-6H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?
1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 421.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108671509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).