2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile

C23H28FNO3 — CID 142935262

IUPAC2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C23H28FNO3/c1-22(2,15-25)19-9-8-16(12-20(19)24)10-11-23(17-6-4-3-5-7-17)14-18(26)13-21(27)28-23/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3
InChIKeyKWOYXZOKWSFHDB-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 142935262) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID142935262
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C23H28FNO3/c1-22(2,15-25)19-9-8-16(12-20(19)24)10-11-23(17-6-4-3-5-7-17)14-18(26)13-21(27)28-23/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3
InChIKeyKWOYXZOKWSFHDB-UHFFFAOYSA-N
XLogP4.78
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.78
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

6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762679
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
CID 58764147
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762571
2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 58762244
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
CID 58764163
6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 16728719
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
6-cyclopentyl-6-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]oxane-2,4-dione
CID 58762700
2-[4-[2-[2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 91471432
6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
CID 10388900
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
6-cyclopentyl-6-[2-(4-hydroxy-3-propylphenyl)ethyl]oxane-2,4-dione
CID 58762314

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 142935262) is 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(CCC2(C3CCCCC3)CC(=O)CC(=O)O2)cc1F.
What is the InChIKey of 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is KWOYXZOKWSFHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-22(2,15-25)19-9-8-16(12-20(19)24)10-11-23(17-6-4-3-5-7-17)14-18(26)13-21(27)28-23/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 385.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 142935262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).