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

C24H29NO2 — CID 70418834

IUPAC4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
SMILESCCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)CO1
InChIInChI=1S/C24H29NO2/c1-2-3-4-5-6-7-23-17-27-24(18-26-23)22-14-12-21(13-15-22)20-10-8-19(16-25)9-11-20/h8-15,23-24H,2-7,17-18H2,1H3/t23-,24-/m1/s1
InChIKeyFSHYPXDFORLRIV-DNQXCXABSA-N
MW363.50 g/mol
LogP6.04
Rot. Bonds8

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

4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile (PubChem CID 70418834) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
PubChem CID70418834
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
SMILESCCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)CO1
InChIInChI=1S/C24H29NO2/c1-2-3-4-5-6-7-23-17-27-24(18-26-23)22-14-12-21(13-15-22)20-10-8-19(16-25)9-11-20/h8-15,23-24H,2-7,17-18H2,1H3/t23-,24-/m1/s1
InChIKeyFSHYPXDFORLRIV-DNQXCXABSA-N
XLogP6.04
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70419836
(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
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile (CID 70418834) is 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile is CCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)CO1.
What is the InChIKey of 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
The InChIKey is FSHYPXDFORLRIV-DNQXCXABSA-N. The full InChI is InChI=1S/C24H29NO2/c1-2-3-4-5-6-7-23-17-27-24(18-26-23)22-14-12-21(13-15-22)20-10-8-19(16-25)9-11-20/h8-15,23-24H,2-7,17-18H2,1H3/t23-,24-/m1/s1.
What are the key properties of 4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile?
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile has a molecular weight of 363.50 g/mol, XLogP of 6.04, 8 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-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 70418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).