(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C21H12Cl3NO4 — CID 108654808

IUPAC(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl3NO4/c22-12-3-1-4-13(10-12)25-18(16-5-2-8-29-16)17(20(27)21(25)28)19(26)11-6-7-14(23)15(24)9-11/h1-10,18,26H/b19-17-
InChIKeySRZNQKKRPFCZAW-ZPHPHTNESA-N
MW448.69 g/mol
LogP5.87
Rot. Bonds3

About (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654808) has the molecular formula C21H12Cl3NO4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108654808
Molecular FormulaC21H12Cl3NO4
Molecular Weight448.69 g/mol
Exact Mass446.98
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl3NO4/c22-12-3-1-4-13(10-12)25-18(16-5-2-8-29-16)17(20(27)21(25)28)19(26)11-6-7-14(23)15(24)9-11/h1-10,18,26H/b19-17-
InChIKeySRZNQKKRPFCZAW-ZPHPHTNESA-N
XLogP5.87
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654786
(4Z)-1-(3-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654799
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607338
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653751
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108685719
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677061
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4Z)-1-(3-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108653380
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654808) is (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is SRZNQKKRPFCZAW-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H12Cl3NO4/c22-12-3-1-4-13(10-12)25-18(16-5-2-8-29-16)17(20(27)21(25)28)19(26)11-6-7-14(23)15(24)9-11/h1-10,18,26H/b19-17-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 448.69 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).