2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane

C29H43FO2 — CID 18997894

IUPAC2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(C2CCC(C3CCC(CCc4ccc(F)cc4)CC3)CC2)OC1
InChIInChI=1S/C29H43FO2/c1-2-3-4-5-24-20-31-29(32-21-24)27-16-14-26(15-17-27)25-12-8-22(9-13-25)6-7-23-10-18-28(30)19-11-23/h4-5,10-11,18-19,22,24-27,29H,2-3,6-9,12-17,20-21H2,1H3/b5-4+
InChIKeyXNPZRPSEEVNCRB-SNAWJCMRSA-N
MW442.66 g/mol
LogP7.72
Rot. Bonds8

About 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane

2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (PubChem CID 18997894) has the molecular formula C29H43FO2 and a molecular weight of 442.66 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
PubChem CID18997894
Molecular FormulaC29H43FO2
Molecular Weight442.66 g/mol
Exact Mass442.32
IUPAC Name2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(C2CCC(C3CCC(CCc4ccc(F)cc4)CC3)CC2)OC1
InChIInChI=1S/C29H43FO2/c1-2-3-4-5-24-20-31-29(32-21-24)27-16-14-26(15-17-27)25-12-8-22(9-13-25)6-7-23-10-18-28(30)19-11-23/h4-5,10-11,18-19,22,24-27,29H,2-3,6-9,12-17,20-21H2,1H3/b5-4+
InChIKeyXNPZRPSEEVNCRB-SNAWJCMRSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-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

1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene
CID 19992676
1-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-4-fluorobenzene
CID 18656555
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
CID 54130812
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
2-[4-[2-[4-(4-fluorophenyl)phenyl]ethyl]cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 18997842
1-[2-(4-cyclohexylcyclohexyl)ethyl]-4-fluorobenzene
CID 57067777
2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386548
2-methoxy-6-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
CID 139860632
5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
1-fluoro-4-[2-[4-(2-fluoroethenyl)cyclohexyl]ethyl]benzene
CID 67859119
CID 23364708
CID 23364708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (CID 18997894) is 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is CCC/C=C/C1COC(C2CCC(C3CCC(CCc4ccc(F)cc4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The InChIKey is XNPZRPSEEVNCRB-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H43FO2/c1-2-3-4-5-24-20-31-29(32-21-24)27-16-14-26(15-17-27)25-12-8-22(9-13-25)6-7-23-10-18-28(30)19-11-23/h4-5,10-11,18-19,22,24-27,29H,2-3,6-9,12-17,20-21H2,1H3/b5-4+.
What are the key properties of 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane has a molecular weight of 442.66 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is sourced from PubChem (CID 18997894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).