(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione

C25H19NO5 — CID 108651001

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCO3)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C25H19NO5/c1-15-7-5-6-10-18(15)22-21(23(27)16-11-12-19-20(13-16)31-14-30-19)24(28)25(29)26(22)17-8-3-2-4-9-17/h2-13,22,27H,14H2,1H3/b23-21+
InChIKeyYPNHZMVUZRUUGO-XTQSDGFTSA-N
MW413.43 g/mol
LogP4.35
Rot. Bonds3

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108651001) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108651001
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCO3)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C25H19NO5/c1-15-7-5-6-10-18(15)22-21(23(27)16-11-12-19-20(13-16)31-14-30-19)24(28)25(29)26(22)17-8-3-2-4-9-17/h2-13,22,27H,14H2,1H3/b23-21+
InChIKeyYPNHZMVUZRUUGO-XTQSDGFTSA-N
XLogP4.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.35
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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606259
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108585598
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646266
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651349
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602935
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680625
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659576
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578644
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651275
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638470
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579631

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108651001) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCO3)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is YPNHZMVUZRUUGO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19NO5/c1-15-7-5-6-10-18(15)22-21(23(27)16-11-12-19-20(13-16)31-14-30-19)24(28)25(29)26(22)17-8-3-2-4-9-17/h2-13,22,27H,14H2,1H3/b23-21+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 413.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108651001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).