5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C21H18Cl2N2O7 — CID 3821524

IUPAC5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)C(c2ccc(Cl)cc2Cl)C1=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18Cl2N2O7/c22-13-4-5-15(16(23)11-13)18-17(19(27)12-2-1-3-14(10-12)25(30)31)20(28)21(29)24(18)6-8-32-9-7-26/h1-5,10-11,18,26-27H,6-9H2
InChIKeyDSQGHUTZXLBZTD-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.33
Rot. Bonds8

About 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3821524) has the molecular formula C21H18Cl2N2O7 and a molecular weight of 481.29 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3821524
Molecular FormulaC21H18Cl2N2O7
Molecular Weight481.29 g/mol
Exact Mass480.05
IUPAC Name5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)C(c2ccc(Cl)cc2Cl)C1=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18Cl2N2O7/c22-13-4-5-15(16(23)11-13)18-17(19(27)12-2-1-3-14(10-12)25(30)31)20(28)21(29)24(18)6-8-32-9-7-26/h1-5,10-11,18,26-27H,6-9H2
InChIKeyDSQGHUTZXLBZTD-UHFFFAOYSA-N
XLogP3.33
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7461502
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41069528
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3699058
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40592716
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98382132
methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4310040
(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41069789
(4E,5R)-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98382700
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6060753
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4520595
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641564
6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 92849006

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 3821524) is 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(CCOCCO)C(c2ccc(Cl)cc2Cl)C1=C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DSQGHUTZXLBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O7/c22-13-4-5-15(16(23)11-13)18-17(19(27)12-2-1-3-14(10-12)25(30)31)20(28)21(29)24(18)6-8-32-9-7-26/h1-5,10-11,18,26-27H,6-9H2.
What are the key properties of 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 481.29 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3821524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).