(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C27H24N2O5 — CID 108705756

IUPAC(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H24N2O5/c1-28(2)19-10-8-17(9-11-19)24-23(25(30)18-6-4-3-5-7-18)26(31)27(32)29(24)20-12-13-21-22(16-20)34-15-14-33-21/h3-13,16,24,30H,14-15H2,1-2H3/b25-23+
InChIKeyFCDPZMZMILQKHR-WJTDDFOZSA-N
MW456.50 g/mol
LogP4.15
Rot. Bonds4

About (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705756) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108705756
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H24N2O5/c1-28(2)19-10-8-17(9-11-19)24-23(25(30)18-6-4-3-5-7-18)26(31)27(32)29(24)20-12-13-21-22(16-20)34-15-14-33-21/h3-13,16,24,30H,14-15H2,1-2H3/b25-23+
InChIKeyFCDPZMZMILQKHR-WJTDDFOZSA-N
XLogP4.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705772
(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
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679620
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706280
(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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705497
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679792
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705774
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108705410
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598190

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 108705756) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FCDPZMZMILQKHR-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-28(2)19-10-8-17(9-11-19)24-23(25(30)18-6-4-3-5-7-18)26(31)27(32)29(24)20-12-13-21-22(16-20)34-15-14-33-21/h3-13,16,24,30H,14-15H2,1-2H3/b25-23+.
What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 456.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).