(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C27H23F3N2O5 — CID 108672822

IUPAC(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2cccnc2)cc1C
InChIInChI=1S/C27H23F3N2O5/c1-3-12-36-21-10-9-17(13-16(21)2)24(33)22-23(18-6-5-11-31-15-18)32(26(35)25(22)34)19-7-4-8-20(14-19)37-27(28,29)30/h4-11,13-15,23,33H,3,12H2,1-2H3/b24-22+
InChIKeyIUCMPLSOINMUTB-ZNTNEXAZSA-N
MW512.48 g/mol
LogP5.70
Rot. Bonds7

About (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108672822) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108672822
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2cccnc2)cc1C
InChIInChI=1S/C27H23F3N2O5/c1-3-12-36-21-10-9-17(13-16(21)2)24(33)22-23(18-6-5-11-31-15-18)32(26(35)25(22)34)19-7-4-8-20(14-19)37-27(28,29)30/h4-11,13-15,23,33H,3,12H2,1-2H3/b24-22+
InChIKeyIUCMPLSOINMUTB-ZNTNEXAZSA-N
XLogP5.70
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.70
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

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673689
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628481
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677607
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591390
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717095
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677562
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692708
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711757
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673649
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698614
propyl 3-[(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678215

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108672822) is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2cccnc2)cc1C.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is IUCMPLSOINMUTB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c1-3-12-36-21-10-9-17(13-16(21)2)24(33)22-23(18-6-5-11-31-15-18)32(26(35)25(22)34)19-7-4-8-20(14-19)37-27(28,29)30/h4-11,13-15,23,33H,3,12H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 512.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108672822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).