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

C27H22F3NO6 — CID 108713128

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C27H22F3NO6/c1-15-5-4-6-16(13-15)23-22(24(32)20-14-19(35-2)11-12-21(20)36-3)25(33)26(34)31(23)17-7-9-18(10-8-17)37-27(28,29)30/h4-14,23,32H,1-3H3/b24-22+
InChIKeyBXPJRKIZMHFYFR-ZNTNEXAZSA-N
MW513.47 g/mol
LogP5.54
Rot. Bonds6

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713128) has the molecular formula C27H22F3NO6 and a molecular weight of 513.47 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108713128
Molecular FormulaC27H22F3NO6
Molecular Weight513.47 g/mol
Exact Mass513.14
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C27H22F3NO6/c1-15-5-4-6-16(13-15)23-22(24(32)20-14-19(35-2)11-12-21(20)36-3)25(33)26(34)31(23)17-7-9-18(10-8-17)37-27(28,29)30/h4-14,23,32H,1-3H3/b24-22+
InChIKeyBXPJRKIZMHFYFR-ZNTNEXAZSA-N
XLogP5.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.54
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698694
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713169
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708045
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669988
(4E)-1-(3,5-dichlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682402
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713153
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108670422
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577069
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604909
(4E)-1-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666261
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583689

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108713128) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2cccc(C)c2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is BXPJRKIZMHFYFR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22F3NO6/c1-15-5-4-6-16(13-15)23-22(24(32)20-14-19(35-2)11-12-21(20)36-3)25(33)26(34)31(23)17-7-9-18(10-8-17)37-27(28,29)30/h4-14,23,32H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 513.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).