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

C25H27NO5 — CID 108719691

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27NO5/c1-5-18(27)21-22(16-7-9-17(10-8-16)25(2,3)4)26(24(29)23(21)28)13-15-6-11-19-20(12-15)31-14-30-19/h6-12,22,28H,5,13-14H2,1-4H3
InChIKeyTZPIKYKDGPMOLF-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.59
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108719691) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
PubChem CID108719691
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27NO5/c1-5-18(27)21-22(16-7-9-17(10-8-16)25(2,3)4)26(24(29)23(21)28)13-15-6-11-19-20(12-15)31-14-30-19/h6-12,22,28H,5,13-14H2,1-4H3
InChIKeyTZPIKYKDGPMOLF-UHFFFAOYSA-N
XLogP4.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719778
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108719693
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773833
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774213
2-(4-tert-butylphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-propanoyl-2H-pyrrol-5-one
CID 108717344
1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108717690
(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108719674
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108608475
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719642
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (CID 108719691) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is TZPIKYKDGPMOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-18(27)21-22(16-7-9-17(10-8-16)25(2,3)4)26(24(29)23(21)28)13-15-6-11-19-20(12-15)31-14-30-19/h6-12,22,28H,5,13-14H2,1-4H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 421.49 g/mol, XLogP of 4.59, 5 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-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108719691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).