5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane

C28H32F2O2 — CID 20599723

IUPAC5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane
SMILESC=CCC1CCC(C2OCC(c3ccc(-c4ccc(CC=C(F)F)cc4)cc3)CO2)CC1
InChIInChI=1S/C28H32F2O2/c1-2-3-20-6-11-25(12-7-20)28-31-18-26(19-32-28)24-15-13-23(14-16-24)22-9-4-21(5-10-22)8-17-27(29)30/h2,4-5,9-10,13-17,20,25-26,28H,1,3,6-8,11-12,18-19H2
InChIKeyAKGJFJCMVQYEJY-UHFFFAOYSA-N
MW438.56 g/mol
LogP7.52
Rot. Bonds7

About 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane

5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane (PubChem CID 20599723) has the molecular formula C28H32F2O2 and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane
PubChem CID20599723
Molecular FormulaC28H32F2O2
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane
SMILESC=CCC1CCC(C2OCC(c3ccc(-c4ccc(CC=C(F)F)cc4)cc3)CO2)CC1
InChIInChI=1S/C28H32F2O2/c1-2-3-20-6-11-25(12-7-20)28-31-18-26(19-32-28)24-15-13-23(14-16-24)22-9-4-21(5-10-22)8-17-27(29)30/h2,4-5,9-10,13-17,20,25-26,28H,1,3,6-8,11-12,18-19H2
InChIKeyAKGJFJCMVQYEJY-UHFFFAOYSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599505
5-(4-ethenylphenyl)-2-[2-[4-(fluoromethyl)cyclohexyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 88978797
2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599515
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
CID 88978863
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
CID 19781307
2-(2,2-difluoroethenyl)-5-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]oxane
CID 20599924
2-methyl-1-[4-[4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]propan-1-ol
CID 67822720
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901
carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
CID 70500891
1-prop-2-enyl-4-(4-prop-2-enylcyclohexyl)cyclohexane
CID 18724330

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane?
The IUPAC name of 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane (CID 20599723) is 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane is C=CCC1CCC(C2OCC(c3ccc(-c4ccc(CC=C(F)F)cc4)cc3)CO2)CC1.
What is the InChIKey of 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane?
The InChIKey is AKGJFJCMVQYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2O2/c1-2-3-20-6-11-25(12-7-20)28-31-18-26(19-32-28)24-15-13-23(14-16-24)22-9-4-21(5-10-22)8-17-27(29)30/h2,4-5,9-10,13-17,20,25-26,28H,1,3,6-8,11-12,18-19H2.
What are the key properties of 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane?
5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane has a molecular weight of 438.56 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20599723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).