(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H21FN2O5 — CID 98353893

IUPAC(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H21FN2O5/c1-32-18-9-10-19(20(12-18)33-2)23(29)21-22(16-5-7-17(26)8-6-16)28(25(31)24(21)30)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21+/t22-/m1/s1
InChIKeySNJXNRWZUUSVEJ-HOGKFDNTSA-N
MW448.45 g/mol
LogP3.86
Rot. Bonds6

About (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98353893) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98353893
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H21FN2O5/c1-32-18-9-10-19(20(12-18)33-2)23(29)21-22(16-5-7-17(26)8-6-16)28(25(31)24(21)30)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21+/t22-/m1/s1
InChIKeySNJXNRWZUUSVEJ-HOGKFDNTSA-N
XLogP3.86
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.86
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

(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108601776
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108576594
5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3788360
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828674
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 7182841
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630908
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828658
4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2913059
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312338
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98345273
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630897

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98353893) is (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is SNJXNRWZUUSVEJ-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-32-18-9-10-19(20(12-18)33-2)23(29)21-22(16-5-7-17(26)8-6-16)28(25(31)24(21)30)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 448.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).