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

C27H22N2O7 — CID 108683031

IUPAC(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H22N2O7/c1-2-16-3-5-17(6-4-16)24-23(25(30)18-7-9-19(10-8-18)29(33)34)26(31)27(32)28(24)20-11-12-21-22(15-20)36-14-13-35-21/h3-12,15,24,30H,2,13-14H2,1H3/b25-23+
InChIKeyANXOOMHGSARULL-WJTDDFOZSA-N
MW486.48 g/mol
LogP4.55
Rot. Bonds5

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

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683031) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108683031
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H22N2O7/c1-2-16-3-5-17(6-4-16)24-23(25(30)18-7-9-19(10-8-18)29(33)34)26(31)27(32)28(24)20-11-12-21-22(15-20)36-14-13-35-21/h3-12,15,24,30H,2,13-14H2,1H3/b25-23+
InChIKeyANXOOMHGSARULL-WJTDDFOZSA-N
XLogP4.55
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.55
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)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108674704
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683046
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679820
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108683205
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683025
(4Z)-1-(4-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683266
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598190
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683057
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108705756
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665431
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598277
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632725

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108683031) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)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-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ANXOOMHGSARULL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-2-16-3-5-17(6-4-16)24-23(25(30)18-7-9-19(10-8-18)29(33)34)26(31)27(32)28(24)20-11-12-21-22(15-20)36-14-13-35-21/h3-12,15,24,30H,2,13-14H2,1H3/b25-23+.
What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 486.48 g/mol, XLogP of 4.55, 5 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)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).