(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C26H21ClFNO6 — CID 108701906

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C26H21ClFNO6/c1-33-19-11-15(12-20(34-2)25(19)35-3)22-21(23(30)14-6-4-7-16(27)10-14)24(31)26(32)29(22)18-9-5-8-17(28)13-18/h4-13,22,30H,1-3H3/b23-21+
InChIKeyCOMOPHOVFCHCLM-XTQSDGFTSA-N
MW497.91 g/mol
LogP5.13
Rot. Bonds6

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701906) has the molecular formula C26H21ClFNO6 and a molecular weight of 497.91 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108701906
Molecular FormulaC26H21ClFNO6
Molecular Weight497.91 g/mol
Exact Mass497.10
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C26H21ClFNO6/c1-33-19-11-15(12-20(34-2)25(19)35-3)22-21(23(30)14-6-4-7-16(27)10-14)24(31)26(32)29(22)18-9-5-8-17(28)13-18/h4-13,22,30H,1-3H3/b23-21+
InChIKeyCOMOPHOVFCHCLM-XTQSDGFTSA-N
XLogP5.13
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.91
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702080
(4E)-1-(3-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701886
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679992
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679128
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701920
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701872
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701989
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679962
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701934
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642236
(4E)-1-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575382

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701906) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2cccc(F)c2)cc(OC)c1OC.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is COMOPHOVFCHCLM-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21ClFNO6/c1-33-19-11-15(12-20(34-2)25(19)35-3)22-21(23(30)14-6-4-7-16(27)10-14)24(31)26(32)29(22)18-9-5-8-17(28)13-18/h4-13,22,30H,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 497.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).