(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione

C28H25NO5 — CID 108585598

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C28H25NO5/c1-28(2,3)19-12-9-17(10-13-19)24-23(25(30)18-11-14-21-22(15-18)34-16-33-21)26(31)27(32)29(24)20-7-5-4-6-8-20/h4-15,24,30H,16H2,1-3H3/b25-23-
InChIKeyVLWRAGCDPMFJLS-BZZOAKBMSA-N
MW455.51 g/mol
LogP5.34
Rot. Bonds3

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108585598) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108585598
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C28H25NO5/c1-28(2,3)19-12-9-17(10-13-19)24-23(25(30)18-11-14-21-22(15-18)34-16-33-21)26(31)27(32)29(24)20-7-5-4-6-8-20/h4-15,24,30H,16H2,1-3H3/b25-23-
InChIKeyVLWRAGCDPMFJLS-BZZOAKBMSA-N
XLogP5.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665354
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
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717781
(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717211
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108651001
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108717674
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108717645
(4E)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6131131
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108717675
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612215
(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717037
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717702

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108585598) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is VLWRAGCDPMFJLS-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H25NO5/c1-28(2,3)19-12-9-17(10-13-19)24-23(25(30)18-11-14-21-22(15-18)34-16-33-21)26(31)27(32)29(24)20-7-5-4-6-8-20/h4-15,24,30H,16H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).