(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C21H13ClN2O6 — CID 108654713

IUPAC(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccco2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN2O6/c22-13-6-8-14(9-7-13)23-18(16-5-2-10-30-16)17(20(26)21(23)27)19(25)12-3-1-4-15(11-12)24(28)29/h1-11,18,25H/b19-17-
InChIKeyKNWAOMAYGIWBJY-ZPHPHTNESA-N
MW424.80 g/mol
LogP4.47
Rot. Bonds4

About (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108654713) has the molecular formula C21H13ClN2O6 and a molecular weight of 424.80 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108654713
Molecular FormulaC21H13ClN2O6
Molecular Weight424.80 g/mol
Exact Mass424.05
IUPAC Name(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccco2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN2O6/c22-13-6-8-14(9-7-13)23-18(16-5-2-10-30-16)17(20(26)21(23)27)19(25)12-3-1-4-15(11-12)24(28)29/h1-11,18,25H/b19-17-
InChIKeyKNWAOMAYGIWBJY-ZPHPHTNESA-N
XLogP4.47
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 54.47
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655496
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108606808
(4Z)-1-(3-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654799
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607504
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608025
(4Z)-1-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654686
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108685719
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606902
(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108688674
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4E)-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108680604
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108608888

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108654713) is (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccco2)/C1=C(/O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KNWAOMAYGIWBJY-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H13ClN2O6/c22-13-6-8-14(9-7-13)23-18(16-5-2-10-30-16)17(20(26)21(23)27)19(25)12-3-1-4-15(11-12)24(28)29/h1-11,18,25H/b19-17-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 424.80 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108654713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).