(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione

C27H23ClFNO4 — CID 108694898

IUPAC(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClFNO4/c1-2-34-22-13-7-19(8-14-22)25(31)23-24(18-5-9-20(28)10-6-18)30(27(33)26(23)32)16-15-17-3-11-21(29)12-4-17/h3-14,24,31H,2,15-16H2,1H3/b25-23-
InChIKeySUNBZBRGZRTRIM-BZZOAKBMSA-N
MW479.94 g/mol
LogP5.54
Rot. Bonds7

About (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108694898) has the molecular formula C27H23ClFNO4 and a molecular weight of 479.94 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
PubChem CID108694898
Molecular FormulaC27H23ClFNO4
Molecular Weight479.94 g/mol
Exact Mass479.13
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClFNO4/c1-2-34-22-13-7-19(8-14-22)25(31)23-24(18-5-9-20(28)10-6-18)30(27(33)26(23)32)16-15-17-3-11-21(29)12-4-17/h3-14,24,31H,2,15-16H2,1H3/b25-23-
InChIKeySUNBZBRGZRTRIM-BZZOAKBMSA-N
XLogP5.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.54
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-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694995
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108694893
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707012
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 15995580
(4E)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44859655
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3405222
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 23848220
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635442
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445887

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione (CID 108694898) is (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is SUNBZBRGZRTRIM-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23ClFNO4/c1-2-34-22-13-7-19(8-14-22)25(31)23-24(18-5-9-20(28)10-6-18)30(27(33)26(23)32)16-15-17-3-11-21(29)12-4-17/h3-14,24,31H,2,15-16H2,1H3/b25-23-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 479.94 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).