(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C26H20ClF2NO5 — CID 108704738

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(F)cc2F)ccc1OC
InChIInChI=1S/C26H20ClF2NO5/c1-3-35-21-12-14(7-10-20(21)34-2)23-22(24(31)15-5-4-6-16(27)11-15)25(32)26(33)30(23)19-9-8-17(28)13-18(19)29/h4-13,23,31H,3H2,1-2H3/b24-22+
InChIKeyRWDNXBWIDQDLOW-ZNTNEXAZSA-N
MW499.90 g/mol
LogP5.65
Rot. Bonds6

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704738) has the molecular formula C26H20ClF2NO5 and a molecular weight of 499.90 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108704738
Molecular FormulaC26H20ClF2NO5
Molecular Weight499.90 g/mol
Exact Mass499.10
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(F)cc2F)ccc1OC
InChIInChI=1S/C26H20ClF2NO5/c1-3-35-21-12-14(7-10-20(21)34-2)23-22(24(31)15-5-4-6-16(27)11-15)25(32)26(33)30(23)19-9-8-17(28)13-18(19)29/h4-13,23,31H,3H2,1-2H3/b24-22+
InChIKeyRWDNXBWIDQDLOW-ZNTNEXAZSA-N
XLogP5.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.90
LogP ≤ 55.65
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704703
(4E)-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108704716
(4E)-1-(2,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704733
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605317
(4E)-1-(2,4-difluorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601495
(4E)-1-(2,4-difluorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584782
(4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108701155
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639207
(4E)-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601476
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704199
(4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108704219
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583065

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704738) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(F)cc2F)ccc1OC.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RWDNXBWIDQDLOW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20ClF2NO5/c1-3-35-21-12-14(7-10-20(21)34-2)23-22(24(31)15-5-4-6-16(27)11-15)25(32)26(33)30(23)19-9-8-17(28)13-18(19)29/h4-13,23,31H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.90 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).