(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C25H26FNO4 — CID 108645553

IUPAC(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2F)cc1
InChIInChI=1S/C25H26FNO4/c1-2-31-18-14-12-16(13-15-18)23(28)21-22(19-10-6-7-11-20(19)26)27(25(30)24(21)29)17-8-4-3-5-9-17/h6-7,10-15,17,22,28H,2-5,8-9H2,1H3/b23-21-
InChIKeyHSJXYLIAOUOBCT-LNVKXUELSA-N
MW423.48 g/mol
LogP4.98
Rot. Bonds5

About (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108645553) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108645553
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2F)cc1
InChIInChI=1S/C25H26FNO4/c1-2-31-18-14-12-16(13-15-18)23(28)21-22(19-10-6-7-11-20(19)26)27(25(30)24(21)29)17-8-4-3-5-9-17/h6-7,10-15,17,22,28H,2-5,8-9H2,1H3/b23-21-
InChIKeyHSJXYLIAOUOBCT-LNVKXUELSA-N
XLogP4.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.98
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-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645575
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651775
(4Z)-1-cyclohexyl-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595346
(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108581645
(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 71581320
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 42278417
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662684
(4Z)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652558
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614535
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614499
(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586412

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108645553) is (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2F)cc1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is HSJXYLIAOUOBCT-LNVKXUELSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-2-31-18-14-12-16(13-15-18)23(28)21-22(19-10-6-7-11-20(19)26)27(25(30)24(21)29)17-8-4-3-5-9-17/h6-7,10-15,17,22,28H,2-5,8-9H2,1H3/b23-21-.
What are the key properties of (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 423.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).