(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H22FNO5 — CID 108658731

IUPAC(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(C)ccc2C)C1c1ccc(C)o1
InChIInChI=1S/C25H22FNO5/c1-13-5-6-14(2)18(11-13)27-22(20-9-7-15(3)32-20)21(24(29)25(27)30)23(28)17-12-16(26)8-10-19(17)31-4/h5-12,22,28H,1-4H3/b23-21+
InChIKeyGTIUARIOVHIMOG-XTQSDGFTSA-N
MW435.45 g/mol
LogP4.98
Rot. Bonds4

About (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658731) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108658731
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(C)ccc2C)C1c1ccc(C)o1
InChIInChI=1S/C25H22FNO5/c1-13-5-6-14(2)18(11-13)27-22(20-9-7-15(3)32-20)21(24(29)25(27)30)23(28)17-12-16(26)8-10-19(17)31-4/h5-12,22,28H,1-4H3/b23-21+
InChIKeyGTIUARIOVHIMOG-XTQSDGFTSA-N
XLogP4.98
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.98
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

(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659340
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658664
(4Z)-1-(2,5-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659775
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657948
(4Z)-1-(3,4-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658035
(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658992
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658681
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659625
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659169
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659547
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609425
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657951

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658731) is (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(C)ccc2C)C1c1ccc(C)o1.
What is the InChIKey of (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GTIUARIOVHIMOG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-13-5-6-14(2)18(11-13)27-22(20-9-7-15(3)32-20)21(24(29)25(27)30)23(28)17-12-16(26)8-10-19(17)31-4/h5-12,22,28H,1-4H3/b23-21+.
What are the key properties of (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 435.45 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).