(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C25H18N2O7 — CID 108598190

IUPAC(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCCO3)C(c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H18N2O7/c28-23(16-7-4-8-18(13-16)27(31)32)21-22(15-5-2-1-3-6-15)26(25(30)24(21)29)17-9-10-19-20(14-17)34-12-11-33-19/h1-10,13-14,22,28H,11-12H2/b23-21+
InChIKeyBSOKNBUGGQZGFI-XTQSDGFTSA-N
MW458.43 g/mol
LogP3.99
Rot. Bonds4

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

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598190) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598190
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCCO3)C(c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H18N2O7/c28-23(16-7-4-8-18(13-16)27(31)32)21-22(15-5-2-1-3-6-15)26(25(30)24(21)29)17-9-10-19-20(14-17)34-12-11-33-19/h1-10,13-14,22,28H,11-12H2/b23-21+
InChIKeyBSOKNBUGGQZGFI-XTQSDGFTSA-N
XLogP3.99
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598277
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675748
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609236
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108683031
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108715759
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108705756
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383631
4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678416
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3770274
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682336
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679820

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598190) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc3c(c2)OCCO3)C(c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BSOKNBUGGQZGFI-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18N2O7/c28-23(16-7-4-8-18(13-16)27(31)32)21-22(15-5-2-1-3-6-15)26(25(30)24(21)29)17-9-10-19-20(14-17)34-12-11-33-19/h1-10,13-14,22,28H,11-12H2/b23-21+.
What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 458.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).