4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one

C21H27NO5 — CID 108612339

IUPAC4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C21H27NO5/c1-13(2)11-17(23)18-19(14-6-8-15(26-3)9-7-14)22(21(25)20(18)24)12-16-5-4-10-27-16/h6-9,13,16,19,24H,4-5,10-12H2,1-3H3
InChIKeyITILBFUTHWGPKA-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.18
Rot. Bonds7

About 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108612339) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108612339
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C21H27NO5/c1-13(2)11-17(23)18-19(14-6-8-15(26-3)9-7-14)22(21(25)20(18)24)12-16-5-4-10-27-16/h6-9,13,16,19,24H,4-5,10-12H2,1-3H3
InChIKeyITILBFUTHWGPKA-UHFFFAOYSA-N
XLogP3.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634205
2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108655949
4-hydroxy-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627161
4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612096
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
4-hydroxy-1-(oxolan-2-ylmethyl)-3-propanoyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634202
2-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108642681
2-(4-ethylphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-propanoyl-2H-pyrrol-5-one
CID 108649303
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1364706
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612639

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one (CID 108612339) is 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is ITILBFUTHWGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13(2)11-17(23)18-19(14-6-8-15(26-3)9-7-14)22(21(25)20(18)24)12-16-5-4-10-27-16/h6-9,13,16,19,24H,4-5,10-12H2,1-3H3.
What are the key properties of 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 373.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108612339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).