(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C26H21ClF3NO5 — CID 108696386

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccc(C)o1
InChIInChI=1S/C26H21ClF3NO5/c1-13-9-17(24(35-3)18(27)10-13)22(32)20-21(19-8-7-14(2)36-19)31(25(34)23(20)33)12-15-5-4-6-16(11-15)26(28,29)30/h4-11,21,32H,12H2,1-3H3/b22-20+
InChIKeyIAQRPIDZRRETNW-LSDHQDQOSA-N
MW519.90 g/mol
LogP6.20
Rot. Bonds5

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108696386) has the molecular formula C26H21ClF3NO5 and a molecular weight of 519.90 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108696386
Molecular FormulaC26H21ClF3NO5
Molecular Weight519.90 g/mol
Exact Mass519.11
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccc(C)o1
InChIInChI=1S/C26H21ClF3NO5/c1-13-9-17(24(35-3)18(27)10-13)22(32)20-21(19-8-7-14(2)36-19)31(25(34)23(20)33)12-15-5-4-6-16(11-15)26(28,29)30/h4-11,21,32H,12H2,1-3H3/b22-20+
InChIKeyIAQRPIDZRRETNW-LSDHQDQOSA-N
XLogP6.20
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 56.20
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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609718
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696309
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696313
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696328
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696327
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694564
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660989
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585149
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689503
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659960
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659689
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699657

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108696386) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccc(C)o1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is IAQRPIDZRRETNW-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H21ClF3NO5/c1-13-9-17(24(35-3)18(27)10-13)22(32)20-21(19-8-7-14(2)36-19)31(25(34)23(20)33)12-15-5-4-6-16(11-15)26(28,29)30/h4-11,21,32H,12H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 519.90 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108696386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).