2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane

C26H32F2O3 — CID 22011589

IUPAC2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCc1ccc(C(F)(F)Oc2ccc(C3CCC(C4OCCCO4)CC3)cc2)cc1
InChIInChI=1S/C26H32F2O3/c1-2-4-19-5-13-23(14-6-19)26(27,28)31-24-15-11-21(12-16-24)20-7-9-22(10-8-20)25-29-17-3-18-30-25/h5-6,11-16,20,22,25H,2-4,7-10,17-18H2,1H3
InChIKeyKVCJCSIAGGHLHD-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.80
Rot. Bonds7

About 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane

2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 22011589) has the molecular formula C26H32F2O3 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane
PubChem CID22011589
Molecular FormulaC26H32F2O3
Molecular Weight430.54 g/mol
Exact Mass430.23
IUPAC Name2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCc1ccc(C(F)(F)Oc2ccc(C3CCC(C4OCCCO4)CC3)cc2)cc1
InChIInChI=1S/C26H32F2O3/c1-2-4-19-5-13-23(14-6-19)26(27,28)31-24-15-11-21(12-16-24)20-7-9-22(10-8-20)25-29-17-3-18-30-25/h5-6,11-16,20,22,25H,2-4,7-10,17-18H2,1H3
InChIKeyKVCJCSIAGGHLHD-UHFFFAOYSA-N
XLogP6.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[difluoro-[4-(4-methoxycyclohexyl)phenoxy]methyl]-4-propylbenzene
CID 59940202
1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[difluoro-(4-propylphenyl)methoxy]benzene
CID 22011585
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-(difluoromethoxy)-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-difluoromethoxy]benzene
CID 70178197
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 141052812
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 22080079
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane (CID 22011589) is 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane is CCCc1ccc(C(F)(F)Oc2ccc(C3CCC(C4OCCCO4)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is KVCJCSIAGGHLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O3/c1-2-4-19-5-13-23(14-6-19)26(27,28)31-24-15-11-21(12-16-24)20-7-9-22(10-8-20)25-29-17-3-18-30-25/h5-6,11-16,20,22,25H,2-4,7-10,17-18H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane?
2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 430.54 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 22011589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).