1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C21H27NO5 — CID 108665181

IUPAC1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H27NO5/c1-4-5-8-22-19(14-6-7-16-17(12-14)27-10-9-26-16)18(20(24)21(22)25)15(23)11-13(2)3/h6-7,12-13,19,24H,4-5,8-11H2,1-3H3
InChIKeyCLGMXBANUACDFV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.57
Rot. Bonds7

About 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108665181) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108665181
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H27NO5/c1-4-5-8-22-19(14-6-7-16-17(12-14)27-10-9-26-16)18(20(24)21(22)25)15(23)11-13(2)3/h6-7,12-13,19,24H,4-5,8-11H2,1-3H3
InChIKeyCLGMXBANUACDFV-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660547
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108649629
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108663041
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108646006
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612639
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634744
2-(furan-2-yl)-4-hydroxy-1-(3-hydroxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859945
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643823

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108665181) is 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is CLGMXBANUACDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-5-8-22-19(14-6-7-16-17(12-14)27-10-9-26-16)18(20(24)21(22)25)15(23)11-13(2)3/h6-7,12-13,19,24H,4-5,8-11H2,1-3H3.
What are the key properties of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 373.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108665181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).