1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione

C18H15NO4 — CID 25178656

IUPAC1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO4/c20-16-8-9-17(21)19(16)18(12-4-2-1-3-5-12)13-6-7-14-15(10-13)23-11-22-14/h1-7,10,18H,8-9,11H2
InChIKeyXCGZPKIEYATRKP-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.65
Rot. Bonds3

About 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione

1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 25178656) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
PubChem CID25178656
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO4/c20-16-8-9-17(21)19(16)18(12-4-2-1-3-5-12)13-6-7-14-15(10-13)23-11-22-14/h1-7,10,18H,8-9,11H2
InChIKeyXCGZPKIEYATRKP-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethylphenyl)-phenylmethyl]pyrrolidine-2,5-dione
CID 25178848
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 101001561
1-[1,3-benzodioxol-5-yl-[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-2,5-dione
CID 56688965
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134960789
3-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10735812
(S)-1,3-benzodioxol-5-yl(diphenylphosphoryl)methanol
CID 1000311
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione (CID 25178656) is 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C(c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is XCGZPKIEYATRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16-8-9-17(21)19(16)18(12-4-2-1-3-5-12)13-6-7-14-15(10-13)23-11-22-14/h1-7,10,18H,8-9,11H2.
What are the key properties of 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione?
1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 309.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 25178656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).