2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile

C25H22ClFN4O3 — CID 118190251

IUPAC2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)ON1CCCOc1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C25H22ClFN4O3/c1-25(2)24(32)31(19-7-4-18(15-28)22(26)14-19)34-30(25)12-3-13-33-20-8-5-17(6-9-20)21-10-11-29-16-23(21)27/h4-11,14,16H,3,12-13H2,1-2H3
InChIKeyOTBBBIDKFSJKGE-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.16
Rot. Bonds7

About 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile

2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile (PubChem CID 118190251) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile
PubChem CID118190251
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)ON1CCCOc1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C25H22ClFN4O3/c1-25(2)24(32)31(19-7-4-18(15-28)22(26)14-19)34-30(25)12-3-13-33-20-8-5-17(6-9-20)21-10-11-29-16-23(21)27/h4-11,14,16H,3,12-13H2,1-2H3
InChIKeyOTBBBIDKFSJKGE-UHFFFAOYSA-N
XLogP5.16
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118182410
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-4-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 134474937
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 88561231
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
CID 121248198
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-3-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
CID 118182366
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123972321
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
CID 176914282
2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 63607098
2-chloro-4-decoxybenzonitrile
CID 102724082

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile (CID 118190251) is 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)ON1CCCOc1ccc(-c2ccncc2F)cc1.
What is the InChIKey of 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile?
The InChIKey is OTBBBIDKFSJKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c1-25(2)24(32)31(19-7-4-18(15-28)22(26)14-19)34-30(25)12-3-13-33-20-8-5-17(6-9-20)21-10-11-29-16-23(21)27/h4-11,14,16H,3,12-13H2,1-2H3.
What are the key properties of 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile?
2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile has a molecular weight of 480.93 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[3-[4-(3-fluoro-4-pyridinyl)phenoxy]propyl]-4,4-dimethyl-3-oxo-1,2,5-oxadiazolidin-2-yl]benzonitrile is sourced from PubChem (CID 118190251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).