2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C21H27FO2 — CID 22876128

IUPAC2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(C3CC=C(F)CC3)cc2)OC1
InChIInChI=1S/C21H27FO2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h2-3,6-9,12,16,18,21H,4-5,10-11,13-15H2,1H3/b3-2+
InChIKeyRLLCPNITAVLNRV-NSCUHMNNSA-N
MW330.44 g/mol
LogP5.83
Rot. Bonds5

About 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 22876128) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID22876128
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(C3CC=C(F)CC3)cc2)OC1
InChIInChI=1S/C21H27FO2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h2-3,6-9,12,16,18,21H,4-5,10-11,13-15H2,1H3/b3-2+
InChIKeyRLLCPNITAVLNRV-NSCUHMNNSA-N
XLogP5.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 55.83
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

5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
CID 22876124
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-pent-3-enyl-1,3-dioxane
CID 54334191
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950758
2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 90180080
2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
CID 54130812
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20653916
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858013
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878
5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 135303149
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
6-fluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848472

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 22876128) is 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(C3CC=C(F)CC3)cc2)OC1.
What is the InChIKey of 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is RLLCPNITAVLNRV-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H27FO2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h2-3,6-9,12,16,18,21H,4-5,10-11,13-15H2,1H3/b3-2+.
What are the key properties of 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 330.44 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 22876128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).