(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

C27H23F2NO4 — CID 108603284

IUPAC(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1C
InChIInChI=1S/C27H23F2NO4/c1-15-13-22(34-3)16(2)12-20(15)25(31)23-24(19-6-4-5-7-21(19)29)30(27(33)26(23)32)14-17-8-10-18(28)11-9-17/h4-13,24,31H,14H2,1-3H3/b25-23+
InChIKeyGMQPQTGFFDXTFP-WJTDDFOZSA-N
MW463.48 g/mol
LogP5.21
Rot. Bonds5

About (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108603284) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108603284
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1C
InChIInChI=1S/C27H23F2NO4/c1-15-13-22(34-3)16(2)12-20(15)25(31)23-24(19-6-4-5-7-21(19)29)30(27(33)26(23)32)14-17-8-10-18(28)11-9-17/h4-13,24,31H,14H2,1-3H3/b25-23+
InChIKeyGMQPQTGFFDXTFP-WJTDDFOZSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.21
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

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696121
4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598581
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645431
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108603248
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614480
4-[[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689785
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628347
(4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680560
(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108603267
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108603251
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640915
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627516

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108603284) is (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1C.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GMQPQTGFFDXTFP-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-15-13-22(34-3)16(2)12-20(15)25(31)23-24(19-6-4-5-7-21(19)29)30(27(33)26(23)32)14-17-8-10-18(28)11-9-17/h4-13,24,31H,14H2,1-3H3/b25-23+.
What are the key properties of (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 463.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108603284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).