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

C22H15Cl2NO5 — CID 108654729

IUPAC(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccco2)c1
InChIInChI=1S/C22H15Cl2NO5/c1-29-14-8-9-16(24)15(11-14)20(26)18-19(17-3-2-10-30-17)25(22(28)21(18)27)13-6-4-12(23)5-7-13/h2-11,19,26H,1H3/b20-18-
InChIKeyXSAJBMRFRUXMLV-ZZEZOPTASA-N
MW444.27 g/mol
LogP5.22
Rot. Bonds4

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

(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654729) has the molecular formula C22H15Cl2NO5 and a molecular weight of 444.27 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108654729
Molecular FormulaC22H15Cl2NO5
Molecular Weight444.27 g/mol
Exact Mass443.03
IUPAC Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccco2)c1
InChIInChI=1S/C22H15Cl2NO5/c1-29-14-8-9-16(24)15(11-14)20(26)18-19(17-3-2-10-30-17)25(22(28)21(18)27)13-6-4-12(23)5-7-13/h2-11,19,26H,1H3/b20-18-
InChIKeyXSAJBMRFRUXMLV-ZZEZOPTASA-N
XLogP5.22
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654754
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654176
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654556
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655425
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654728
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654611
N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108607743
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657055
(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)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654729) is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is XSAJBMRFRUXMLV-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H15Cl2NO5/c1-29-14-8-9-16(24)15(11-14)20(26)18-19(17-3-2-10-30-17)25(22(28)21(18)27)13-6-4-12(23)5-7-13/h2-11,19,26H,1H3/b20-18-.
What are the key properties of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 444.27 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).