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

C25H26FNO5 — CID 108614569

IUPAC(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccccc1OC
InChIInChI=1S/C25H26FNO5/c1-31-19-11-7-6-10-17(19)22-21(23(28)18-14-15(26)12-13-20(18)32-2)24(29)25(30)27(22)16-8-4-3-5-9-16/h6-7,10-14,16,22,28H,3-5,8-9H2,1-2H3/b23-21+
InChIKeyCWBAIJIWNWPBPL-XTQSDGFTSA-N
MW439.48 g/mol
LogP4.60
Rot. Bonds5

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

(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614569) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614569
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccccc1OC
InChIInChI=1S/C25H26FNO5/c1-31-19-11-7-6-10-17(19)22-21(23(28)18-14-15(26)12-13-20(18)32-2)24(29)25(30)27(22)16-8-4-3-5-9-16/h6-7,10-14,16,22,28H,3-5,8-9H2,1-2H3/b23-21+
InChIKeyCWBAIJIWNWPBPL-XTQSDGFTSA-N
XLogP4.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.60
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)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615029
(4Z)-1-cyclopentyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615073
(4E)-1-cyclopentyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646050
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614493
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614564
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652507
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615109
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646056
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98354437
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643036
(4E)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614496

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614569) is (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccccc1OC.
What is the InChIKey of (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CWBAIJIWNWPBPL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-31-19-11-7-6-10-17(19)22-21(23(28)18-14-15(26)12-13-20(18)32-2)24(29)25(30)27(22)16-8-4-3-5-9-16/h6-7,10-14,16,22,28H,3-5,8-9H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 439.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).