(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H16BrCl2NO5 — CID 108686237

IUPAC(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C23H16BrCl2NO5/c1-11-3-8-17(32-11)19-18(20(28)12-9-15(25)22(31-2)16(26)10-12)21(29)23(30)27(19)14-6-4-13(24)5-7-14/h3-10,19,28H,1-2H3/b20-18-
InChIKeyZQKSWPPDHPAIQA-ZZEZOPTASA-N
MW537.19 g/mol
LogP6.29
Rot. Bonds4

About (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108686237) has the molecular formula C23H16BrCl2NO5 and a molecular weight of 537.19 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108686237
Molecular FormulaC23H16BrCl2NO5
Molecular Weight537.19 g/mol
Exact Mass534.96
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C23H16BrCl2NO5/c1-11-3-8-17(32-11)19-18(20(28)12-9-15(25)22(31-2)16(26)10-12)21(29)23(30)27(19)14-6-4-13(24)5-7-14/h3-10,19,28H,1-2H3/b20-18-
InChIKeyZQKSWPPDHPAIQA-ZZEZOPTASA-N
XLogP6.29
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 56.29
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)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658504
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685889
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-bromophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686286
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108659114
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658531
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658966
(4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686233
4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108686151
4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108659450
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609364
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609524
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609330

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108686237) is (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccc(C)o2)cc1Cl.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ZQKSWPPDHPAIQA-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H16BrCl2NO5/c1-11-3-8-17(32-11)19-18(20(28)12-9-15(25)22(31-2)16(26)10-12)21(29)23(30)27(19)14-6-4-13(24)5-7-14/h3-10,19,28H,1-2H3/b20-18-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 537.19 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).