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

C23H31FO2 — CID 54130812

IUPAC2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
SMILESCCCC=CC1COC(c2ccc(CCC3CC=C(F)CC3)cc2)OC1
InChIInChI=1S/C23H31FO2/c1-2-3-4-5-20-16-25-23(26-17-20)21-12-8-18(9-13-21)6-7-19-10-14-22(24)15-11-19/h4-5,8-9,12-14,19-20,23H,2-3,6-7,10-11,15-17H2,1H3
InChIKeyNUFOOLXYZGZAIL-UHFFFAOYSA-N
MW358.50 g/mol
LogP6.29
Rot. Bonds7

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

2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane (PubChem CID 54130812) has the molecular formula C23H31FO2 and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
PubChem CID54130812
Molecular FormulaC23H31FO2
Molecular Weight358.50 g/mol
Exact Mass358.23
IUPAC Name2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
SMILESCCCC=CC1COC(c2ccc(CCC3CC=C(F)CC3)cc2)OC1
InChIInChI=1S/C23H31FO2/c1-2-3-4-5-20-16-25-23(26-17-20)21-12-8-18(9-13-21)6-7-19-10-14-22(24)15-11-19/h4-5,8-9,12-14,19-20,23H,2-3,6-7,10-11,15-17H2,1H3
InChIKeyNUFOOLXYZGZAIL-UHFFFAOYSA-N
XLogP6.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
CID 18997894
5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 56627238
2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 22876128
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 22910649
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-prop-1-enyl-1,3-dioxane
CID 54046771
5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
CID 22876124
2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
CID 19019259
5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910675
1-[2-(4-ethylcyclohex-3-en-1-yl)ethyl]-4-(4-ethylcyclohexyl)benzene
CID 139648653
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane (CID 54130812) is 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane is CCCC=CC1COC(c2ccc(CCC3CC=C(F)CC3)cc2)OC1.
What is the InChIKey of 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane?
The InChIKey is NUFOOLXYZGZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO2/c1-2-3-4-5-20-16-25-23(26-17-20)21-12-8-18(9-13-21)6-7-19-10-14-22(24)15-11-19/h4-5,8-9,12-14,19-20,23H,2-3,6-7,10-11,15-17H2,1H3.
What are the key properties of 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane?
2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane has a molecular weight of 358.50 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane is sourced from PubChem (CID 54130812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).