(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C25H20F3NO5S — CID 108687267

IUPAC(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2sccc2C)c1
InChIInChI=1S/C25H20F3NO5S/c1-13-10-11-35-23(13)20-19(21(30)17-12-16(33-2)8-9-18(17)34-3)22(31)24(32)29(20)15-6-4-14(5-7-15)25(26,27)28/h4-12,20,30H,1-3H3/b21-19-
InChIKeyPIGDSIXBWVHUNE-VZCXRCSSSA-N
MW503.50 g/mol
LogP5.72
Rot. Bonds5

About (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108687267) has the molecular formula C25H20F3NO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108687267
Molecular FormulaC25H20F3NO5S
Molecular Weight503.50 g/mol
Exact Mass503.10
IUPAC Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2sccc2C)c1
InChIInChI=1S/C25H20F3NO5S/c1-13-10-11-35-23(13)20-19(21(30)17-12-16(33-2)8-9-18(17)34-3)22(31)24(32)29(20)15-6-4-14(5-7-15)25(26,27)28/h4-12,20,30H,1-3H3/b21-19-
InChIKeyPIGDSIXBWVHUNE-VZCXRCSSSA-N
XLogP5.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.72
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686908
(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687280
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687216
(4Z)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610694
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610295
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610479
(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686929
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706720
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610269
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687186
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687318
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610496

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108687267) is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2sccc2C)c1.
What is the InChIKey of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is PIGDSIXBWVHUNE-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H20F3NO5S/c1-13-10-11-35-23(13)20-19(21(30)17-12-16(33-2)8-9-18(17)34-3)22(31)24(32)29(20)15-6-4-14(5-7-15)25(26,27)28/h4-12,20,30H,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 503.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108687267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).