(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

C23H24ClN3O6 — CID 108695988

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN3O6/c1-3-25(4-2)10-11-26-20(14-8-9-18(28)17(13-14)27(32)33)19(22(30)23(26)31)21(29)15-6-5-7-16(24)12-15/h5-9,12-13,20,28-29H,3-4,10-11H2,1-2H3/b21-19-
InChIKeyCFKLRMCTHSXLNO-VZCXRCSSSA-N
MW473.91 g/mol
LogP3.72
Rot. Bonds8

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 108695988) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID108695988
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN3O6/c1-3-25(4-2)10-11-26-20(14-8-9-18(28)17(13-14)27(32)33)19(22(30)23(26)31)21(29)15-6-5-7-16(24)12-15/h5-9,12-13,20,28-29H,3-4,10-11H2,1-2H3/b21-19-
InChIKeyCFKLRMCTHSXLNO-VZCXRCSSSA-N
XLogP3.72
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.72
H-Bond Donors ≤ 52
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)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695975
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695974
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648956
(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695980
(5S)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 28989828
(4E)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6159378
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108690056
(4Z)-1-[2-(diethylamino)ethyl]-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108648664
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576758
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635106

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (CID 108695988) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is CFKLRMCTHSXLNO-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-3-25(4-2)10-11-26-20(14-8-9-18(28)17(13-14)27(32)33)19(22(30)23(26)31)21(29)15-6-5-7-16(24)12-15/h5-9,12-13,20,28-29H,3-4,10-11H2,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 473.91 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).