(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C24H16ClF3N2O5 — CID 108673715

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccncc2)ccc1Cl
InChIInChI=1S/C24H16ClF3N2O5/c1-34-18-12-14(2-7-17(18)25)21(31)19-20(13-8-10-29-11-9-13)30(23(33)22(19)32)15-3-5-16(6-4-15)35-24(26,27)28/h2-12,20,31H,1H3/b21-19-
InChIKeyUEWYGNVGYJVFHL-VZCXRCSSSA-N
MW504.85 g/mol
LogP5.27
Rot. Bonds5

About (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108673715) has the molecular formula C24H16ClF3N2O5 and a molecular weight of 504.85 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108673715
Molecular FormulaC24H16ClF3N2O5
Molecular Weight504.85 g/mol
Exact Mass504.07
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccncc2)ccc1Cl
InChIInChI=1S/C24H16ClF3N2O5/c1-34-18-12-14(2-7-17(18)25)21(31)19-20(13-8-10-29-11-9-13)30(23(33)22(19)32)15-3-5-16(6-4-15)35-24(26,27)28/h2-12,20,31H,1H3/b21-19-
InChIKeyUEWYGNVGYJVFHL-VZCXRCSSSA-N
XLogP5.27
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 55.27
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-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592803
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677642
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673649
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108697107
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673760
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593151
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673748
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672083
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575896
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593781
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633298

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108673715) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccncc2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is UEWYGNVGYJVFHL-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H16ClF3N2O5/c1-34-18-12-14(2-7-17(18)25)21(31)19-20(13-8-10-29-11-9-13)30(23(33)22(19)32)15-3-5-16(6-4-15)35-24(26,27)28/h2-12,20,31H,1H3/b21-19-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 504.85 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).