4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C29H25FN2O4 — CID 108601346

IUPAC4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)cc1C(C)C
InChIInChI=1S/C29H25FN2O4/c1-4-36-24-14-9-20(15-23(24)17(2)3)27(33)25-26(19-7-10-21(30)11-8-19)32(29(35)28(25)34)22-12-5-18(16-31)6-13-22/h5-15,17,26,33H,4H2,1-3H3/b27-25-
InChIKeyDTQCFXYHWHHCAD-RFBIWTDZSA-N
MW484.53 g/mol
LogP5.85
Rot. Bonds6

About 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108601346) has the molecular formula C29H25FN2O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108601346
Molecular FormulaC29H25FN2O4
Molecular Weight484.53 g/mol
Exact Mass484.18
IUPAC Name4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)cc1C(C)C
InChIInChI=1S/C29H25FN2O4/c1-4-36-24-14-9-20(15-23(24)17(2)3)27(33)25-26(19-7-10-21(30)11-8-19)32(29(35)28(25)34)22-12-5-18(16-31)6-13-22/h5-15,17,26,33H,4H2,1-3H3/b27-25-
InChIKeyDTQCFXYHWHHCAD-RFBIWTDZSA-N
XLogP5.85
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.85
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

4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108582982
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601376
4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576325
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642378
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108642035
4-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583012
(4Z)-1,5-bis(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717465
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678753
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584285
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601358
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704683
4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670646

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108601346) is 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)cc1C(C)C.
What is the InChIKey of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is DTQCFXYHWHHCAD-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H25FN2O4/c1-4-36-24-14-9-20(15-23(24)17(2)3)27(33)25-26(19-7-10-21(30)11-8-19)32(29(35)28(25)34)22-12-5-18(16-31)6-13-22/h5-15,17,26,33H,4H2,1-3H3/b27-25-.
What are the key properties of 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 484.53 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108601346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).