2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile

C23H28FNO3 — CID 58762244

IUPAC2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCOC1=CC(=O)OC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)C1
InChIInChI=1S/C23H28FNO3/c1-22(2,15-25)19-9-8-16(12-20(19)24)10-11-23(17-6-4-5-7-17)14-18(27-3)13-21(26)28-23/h8-9,12-13,17H,4-7,10-11,14H2,1-3H3
InChIKeyXCRGJRBIBPSWQL-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.97
Rot. Bonds6

About 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 58762244) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID58762244
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCOC1=CC(=O)OC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)C1
InChIInChI=1S/C23H28FNO3/c1-22(2,15-25)19-9-8-16(12-20(19)24)10-11-23(17-6-4-5-7-17)14-18(27-3)13-21(26)28-23/h8-9,12-13,17H,4-7,10-11,14H2,1-3H3
InChIKeyXCRGJRBIBPSWQL-UHFFFAOYSA-N
XLogP4.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-[4-[2-(2-cyclohexyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 142935262
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
2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 58764269
2-[4-[2-[2-cyclopentyl-5-[(3-ethyl-1-methyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 91294268
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689531
6-cyclopentyl-6-[2-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762679
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762571
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
CID 58764147
N'-[amino(pyrazin-2-yl)methyl]-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethanimidamide
CID 143183229
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
CID 58762330
2-[2-chloro-4-[2-[2-cyclopentyl-5-[(1-ethylpyrazol-4-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]phenyl]-2-methylpropanenitrile
CID 91352586
6-cyclopentyl-6-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]oxane-2,4-dione
CID 58764163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 58762244) is 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile is COC1=CC(=O)OC(CCc2ccc(C(C)(C)C#N)c(F)c2)(C2CCCC2)C1.
What is the InChIKey of 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is XCRGJRBIBPSWQL-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(17-6-4-5-7-17)14-18(27-3)13-21(26)28-23/h8-9,12-13,17H,4-7,10-11,14H2,1-3H3.
What are the key properties of 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 385.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyclopentyl-4-methoxy-6-oxo-3H-pyran-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58762244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).