(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C25H22FNO4 — CID 108649368

IUPAC(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H22FNO4/c1-3-16-6-8-17(9-7-16)22-21(23(28)18-10-11-20(26)15(2)13-18)24(29)25(30)27(22)14-19-5-4-12-31-19/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyMWANBGAKGGAPSC-LNVKXUELSA-N
MW419.45 g/mol
LogP4.91
Rot. Bonds5

About (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108649368) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108649368
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H22FNO4/c1-3-16-6-8-17(9-7-16)22-21(23(28)18-10-11-20(26)15(2)13-18)24(29)25(30)27(22)14-19-5-4-12-31-19/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyMWANBGAKGGAPSC-LNVKXUELSA-N
XLogP4.91
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639892
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602123
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581321
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639877
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651421
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40612924
methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41102914
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627232
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27302457
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
5-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3790456
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108649368) is (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is MWANBGAKGGAPSC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-3-16-6-8-17(9-7-16)22-21(23(28)18-10-11-20(26)15(2)13-18)24(29)25(30)27(22)14-19-5-4-12-31-19/h4-13,22,28H,3,14H2,1-2H3/b23-21-.
What are the key properties of (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 419.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).