5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile

C23H19F2NO3 — CID 71225512

IUPAC5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile
SMILESN#CC(c1cccc(F)c1)C(CC(=O)C1C(=O)CCCC1=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F2NO3/c24-16-9-7-14(8-10-16)18(19(13-26)15-3-1-4-17(25)11-15)12-22(29)23-20(27)5-2-6-21(23)28/h1,3-4,7-11,18-19,23H,2,5-6,12H2
InChIKeyMYGXVTNPMNHZGO-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.25
Rot. Bonds6

About 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile

5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile (PubChem CID 71225512) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile
PubChem CID71225512
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Name5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile
SMILESN#CC(c1cccc(F)c1)C(CC(=O)C1C(=O)CCCC1=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F2NO3/c24-16-9-7-14(8-10-16)18(19(13-26)15-3-1-4-17(25)11-15)12-22(29)23-20(27)5-2-6-21(23)28/h1,3-4,7-11,18-19,23H,2,5-6,12H2
InChIKeyMYGXVTNPMNHZGO-UHFFFAOYSA-N
XLogP4.25
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
7-[(3-fluorophenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082022
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
4-cyano-3,4-diphenylbutanoate
CID 20501978
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
CID 68636426
diethyl 2-[(1R,2R)-2-cyano-2-(4-cyanophenyl)-1-(3-fluorophenyl)ethyl]propanedioate
CID 102136990
S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
CID 175926642
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
2-bromo-2-(3-fluorophenyl)acetaldehyde
CID 87073692

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile?
The IUPAC name of 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile (CID 71225512) is 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile?
The canonical SMILES for 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile is N#CC(c1cccc(F)c1)C(CC(=O)C1C(=O)CCCC1=O)c1ccc(F)cc1.
What is the InChIKey of 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile?
The InChIKey is MYGXVTNPMNHZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3/c24-16-9-7-14(8-10-16)18(19(13-26)15-3-1-4-17(25)11-15)12-22(29)23-20(27)5-2-6-21(23)28/h1,3-4,7-11,18-19,23H,2,5-6,12H2.
What are the key properties of 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile?
5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile has a molecular weight of 395.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dioxocyclohexyl)-2-(3-fluorophenyl)-3-(4-fluorophenyl)-5-oxopentanenitrile is sourced from PubChem (CID 71225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).