(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione

C23H13BrCl2FNO3 — CID 108680080

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C23H13BrCl2FNO3/c24-14-4-1-12(2-5-14)21(29)19-20(13-3-10-17(25)18(26)11-13)28(23(31)22(19)30)16-8-6-15(27)7-9-16/h1-11,20,29H/b21-19-
InChIKeyDDYHMGZDEKCFJK-VZCXRCSSSA-N
MW521.17 g/mol
LogP6.52
Rot. Bonds3

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108680080) has the molecular formula C23H13BrCl2FNO3 and a molecular weight of 521.17 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108680080
Molecular FormulaC23H13BrCl2FNO3
Molecular Weight521.17 g/mol
Exact Mass518.94
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C23H13BrCl2FNO3/c24-14-4-1-12(2-5-14)21(29)19-20(13-3-10-17(25)18(26)11-13)28(23(31)22(19)30)16-8-6-15(27)7-9-16/h1-11,20,29H/b21-19-
InChIKeyDDYHMGZDEKCFJK-VZCXRCSSSA-N
XLogP6.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.17
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 4051380
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669058
(4Z)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680109
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681726
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601118
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676797
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644654
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679224
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98165631
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 40995388

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108680080) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is DDYHMGZDEKCFJK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H13BrCl2FNO3/c24-14-4-1-12(2-5-14)21(29)19-20(13-3-10-17(25)18(26)11-13)28(23(31)22(19)30)16-8-6-15(27)7-9-16/h1-11,20,29H/b21-19-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 521.17 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).