4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile

C20H21NO2 — CID 70419836

IUPAC4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
SMILESCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)CO1
InChIInChI=1S/C20H21NO2/c1-2-3-19-13-23-20(14-22-19)18-10-8-17(9-11-18)16-6-4-15(12-21)5-7-16/h4-11,19-20H,2-3,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyNBRVDWFIPCSTEX-WOJBJXKFSA-N
MW307.39 g/mol
LogP4.48
Rot. Bonds4

About 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile

4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile (PubChem CID 70419836) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
PubChem CID70419836
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
SMILESCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)CO1
InChIInChI=1S/C20H21NO2/c1-2-3-19-13-23-20(14-22-19)18-10-8-17(9-11-18)16-6-4-15(12-21)5-7-16/h4-11,19-20H,2-3,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyNBRVDWFIPCSTEX-WOJBJXKFSA-N
XLogP4.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
CID 57286357
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile (CID 70419836) is 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile is CCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)CO1.
What is the InChIKey of 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
The InChIKey is NBRVDWFIPCSTEX-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-3-19-13-23-20(14-22-19)18-10-8-17(9-11-18)16-6-4-15(12-21)5-7-16/h4-11,19-20H,2-3,13-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile has a molecular weight of 307.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 70419836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).