(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H24Cl2FNO4 — CID 108678753

IUPAC(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(Cl)cc2)cc1C(C)C
InChIInChI=1S/C28H24Cl2FNO4/c1-4-36-23-12-7-17(13-20(23)15(2)3)26(33)24-25(16-5-8-18(29)9-6-16)32(28(35)27(24)34)19-10-11-22(31)21(30)14-19/h5-15,25,33H,4H2,1-3H3/b26-24-
InChIKeyYXSVSSVPXUQYMS-LCUIJRPUSA-N
MW528.41 g/mol
LogP7.28
Rot. Bonds6

About (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108678753) has the molecular formula C28H24Cl2FNO4 and a molecular weight of 528.41 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108678753
Molecular FormulaC28H24Cl2FNO4
Molecular Weight528.41 g/mol
Exact Mass527.11
IUPAC Name(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(Cl)cc2)cc1C(C)C
InChIInChI=1S/C28H24Cl2FNO4/c1-4-36-23-12-7-17(13-20(23)15(2)3)26(33)24-25(16-5-8-18(29)9-6-16)32(28(35)27(24)34)19-10-11-22(31)21(30)14-19/h5-15,25,33H,4H2,1-3H3/b26-24-
InChIKeyYXSVSSVPXUQYMS-LCUIJRPUSA-N
XLogP7.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 57.28
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)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642378
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108642035
(4Z)-1,5-bis(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717465
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715874
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582287
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665517
4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601346
(4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628838
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678798
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678852
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717770
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108678764

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108678753) is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(Cl)cc2)cc1C(C)C.
What is the InChIKey of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is YXSVSSVPXUQYMS-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24Cl2FNO4/c1-4-36-23-12-7-17(13-20(23)15(2)3)26(33)24-25(16-5-8-18(29)9-6-16)32(28(35)27(24)34)19-10-11-22(31)21(30)14-19/h5-15,25,33H,4H2,1-3H3/b26-24-.
What are the key properties of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 528.41 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108678753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).