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

C27H22F3NO5 — CID 108685398

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(F)(F)F)cc2)C1c1ccccc1C
InChIInChI=1S/C27H22F3NO5/c1-15-7-4-5-8-18(15)23-22(24(32)21-19(35-2)9-6-10-20(21)36-3)25(33)26(34)31(23)17-13-11-16(12-14-17)27(28,29)30/h4-14,23,32H,1-3H3/b24-22+
InChIKeyRODIBDUCRMFBMA-ZNTNEXAZSA-N
MW497.47 g/mol
LogP5.66
Rot. Bonds5

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

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685398) has the molecular formula C27H22F3NO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108685398
Molecular FormulaC27H22F3NO5
Molecular Weight497.47 g/mol
Exact Mass497.15
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(F)(F)F)cc2)C1c1ccccc1C
InChIInChI=1S/C27H22F3NO5/c1-15-7-4-5-8-18(15)23-22(24(32)21-19(35-2)9-6-10-20(21)36-3)25(33)26(34)31(23)17-13-11-16(12-14-17)27(28,29)30/h4-14,23,32H,1-3H3/b24-22+
InChIKeyRODIBDUCRMFBMA-ZNTNEXAZSA-N
XLogP5.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.66
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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680795
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682273
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685355
methyl 2-[4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685051
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680798
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685352
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685329
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685272
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651113
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677338
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108685398) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(F)(F)F)cc2)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is RODIBDUCRMFBMA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22F3NO5/c1-15-7-4-5-8-18(15)23-22(24(32)21-19(35-2)9-6-10-20(21)36-3)25(33)26(34)31(23)17-13-11-16(12-14-17)27(28,29)30/h4-14,23,32H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 497.47 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).