1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one

C26H29NO5 — CID 108717690

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29NO5/c1-25(2,3)16-9-7-15(8-10-16)21-20(23(29)26(4,5)6)22(28)24(30)27(21)17-11-12-18-19(13-17)32-14-31-18/h7-13,21,28H,14H2,1-6H3
InChIKeyVRASYQLOIAXRTR-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.23
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108717690) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108717690
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29NO5/c1-25(2,3)16-9-7-15(8-10-16)21-20(23(29)26(4,5)6)22(28)24(30)27(21)17-11-12-18-19(13-17)32-14-31-18/h7-13,21,28H,14H2,1-6H3
InChIKeyVRASYQLOIAXRTR-UHFFFAOYSA-N
XLogP5.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108717711
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108717674
1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593206
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719691
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609255
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108717675
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108584077
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679235
1-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108653344
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108717645
2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718389
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678737

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (CID 108717690) is 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is VRASYQLOIAXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-25(2,3)16-9-7-15(8-10-16)21-20(23(29)26(4,5)6)22(28)24(30)27(21)17-11-12-18-19(13-17)32-14-31-18/h7-13,21,28H,14H2,1-6H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 435.52 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108717690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).