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

C28H25F2NO5 — CID 108704820

IUPAC(4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2cc(F)ccc2F)ccc1OC
InChIInChI=1S/C28H25F2NO5/c1-5-36-23-13-17(8-11-22(23)35-4)25-24(26(32)19-12-15(2)6-7-16(19)3)27(33)28(34)31(25)21-14-18(29)9-10-20(21)30/h6-14,25,32H,5H2,1-4H3/b26-24+
InChIKeyMTBZRGQJLCCHFU-SHHOIMCASA-N
MW493.51 g/mol
LogP5.62
Rot. Bonds6

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

(4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704820) has the molecular formula C28H25F2NO5 and a molecular weight of 493.51 g/mol. Its IUPAC name is (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108704820
Molecular FormulaC28H25F2NO5
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Name(4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2cc(F)ccc2F)ccc1OC
InChIInChI=1S/C28H25F2NO5/c1-5-36-23-13-17(8-11-22(23)35-4)25-24(26(32)19-12-15(2)6-7-16(19)3)27(33)28(34)31(25)21-14-18(29)9-10-20(21)30/h6-14,25,32H,5H2,1-4H3/b26-24+
InChIKeyMTBZRGQJLCCHFU-SHHOIMCASA-N
XLogP5.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.62
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)-1-(2,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704733
(4E)-1-(3,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703602
(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-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108704610
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704069
(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716035
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704033
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704418
(4E)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703799
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704557
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704535
(4E)-1-(2,5-difluorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584869

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704820) is (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2cc(F)ccc2F)ccc1OC.
What is the InChIKey of (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MTBZRGQJLCCHFU-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25F2NO5/c1-5-36-23-13-17(8-11-22(23)35-4)25-24(26(32)19-12-15(2)6-7-16(19)3)27(33)28(34)31(25)21-14-18(29)9-10-20(21)30/h6-14,25,32H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).