2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane

C30H36F2O2 — CID 20654423

IUPAC2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane
SMILESCCC/C=C/C1CCC(/C=C/C2COC(c3ccc(-c4ccc(C(F)F)cc4)cc3)OC2)CC1
InChIInChI=1S/C30H36F2O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-20-33-30(34-21-24)28-18-14-26(15-19-28)25-12-16-27(17-13-25)29(31)32/h4-5,10-19,22-24,29-30H,2-3,6-9,20-21H2,1H3/b5-4+,11-10+
InChIKeyVVRNOOIEPHTKJP-PMXBNEBOSA-N
MW466.61 g/mol
LogP8.67
Rot. Bonds8

About 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane

2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane (PubChem CID 20654423) has the molecular formula C30H36F2O2 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane
PubChem CID20654423
Molecular FormulaC30H36F2O2
Molecular Weight466.61 g/mol
Exact Mass466.27
IUPAC Name2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane
SMILESCCC/C=C/C1CCC(/C=C/C2COC(c3ccc(-c4ccc(C(F)F)cc4)cc3)OC2)CC1
InChIInChI=1S/C30H36F2O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-20-33-30(34-21-24)28-18-14-26(15-19-28)25-12-16-27(17-13-25)29(31)32/h4-5,10-19,22-24,29-30H,2-3,6-9,20-21H2,1H3/b5-4+,11-10+
InChIKeyVVRNOOIEPHTKJP-PMXBNEBOSA-N
XLogP8.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 58.67
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

2,4,6-Triphenyl-1,3-dioxane
CID 568919
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844
2-(4-Propan-2-ylphenyl)-1,3-dioxane
CID 242146
2-(3,4,5-Trifluorophenyl)-5-pentyl-1,3-dioxane
CID 15176851
3DxtFB
CID 118634225
2DxtFB
CID 118634230
Orthobenzoic acid, p-(trifluoromethyl)-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175733
Orthobenzoic acid, p-tert-butyl-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175741
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane (CID 20654423) is 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane is CCC/C=C/C1CCC(/C=C/C2COC(c3ccc(-c4ccc(C(F)F)cc4)cc3)OC2)CC1.
What is the InChIKey of 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane?
The InChIKey is VVRNOOIEPHTKJP-PMXBNEBOSA-N. The full InChI is InChI=1S/C30H36F2O2/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-20-33-30(34-21-24)28-18-14-26(15-19-28)25-12-16-27(17-13-25)29(31)32/h4-5,10-19,22-24,29-30H,2-3,6-9,20-21H2,1H3/b5-4+,11-10+.
What are the key properties of 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane?
2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane has a molecular weight of 466.61 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethyl)phenyl]phenyl]-5-[(E)-2-[4-[(E)-pent-1-enyl]cyclohexyl]ethenyl]-1,3-dioxane is sourced from PubChem (CID 20654423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).