(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H21F2NO5 — CID 108584169

IUPAC(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(C)c1
InChIInChI=1S/C26H21F2NO5/c1-14-6-4-7-15(12-14)23-22(24(30)21-19(33-2)8-5-9-20(21)34-3)25(31)26(32)29(23)16-10-11-17(27)18(28)13-16/h4-13,23,30H,1-3H3/b24-22+
InChIKeyHYEWYBSTQRWMBO-ZNTNEXAZSA-N
MW465.45 g/mol
LogP4.92
Rot. Bonds5

About (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584169) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108584169
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(C)c1
InChIInChI=1S/C26H21F2NO5/c1-14-6-4-7-15(12-14)23-22(24(30)21-19(33-2)8-5-9-20(21)34-3)25(31)26(32)29(23)16-10-11-17(27)18(28)13-16/h4-13,23,30H,1-3H3/b24-22+
InChIKeyHYEWYBSTQRWMBO-ZNTNEXAZSA-N
XLogP4.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.92
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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584139
(4E)-1-(2,5-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584865
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584117
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638034
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584367
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578900
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584539
(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678982
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604834
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618547

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584169) is (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(C)c1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is HYEWYBSTQRWMBO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-14-6-4-7-15(12-14)23-22(24(30)21-19(33-2)8-5-9-20(21)34-3)25(31)26(32)29(23)16-10-11-17(27)18(28)13-16/h4-13,23,30H,1-3H3/b24-22+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).