1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C238H303F8N7O13 — CID 158322012

About 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 158322012) has the molecular formula C238H303F8N7O13 and a molecular weight of 3622.06 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
• PubChem CID: 158322012
• Molecular Formula: C238H303F8N7O13
• Molecular Weight: 3622.06 g/mol
• Exact Mass: 3619.31
• IUPAC Name: 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
• SMILES: C/C=C/C1CCC(c2ccc(C#N)c(F)c2)CC1.C=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1.C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.CCCCCc1ccc(-c2ccc(C#N)cc2)cc1.CCCCc1ccc(-c2ccc(C#N)cc2)cc1.COCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
• InChI: InChI=1S/C32H50O2.C31H48O2.C23H24FNO2.C23H34.C22H22FNO2.C21H28FNO2.C20H28F2O3.C18H19N.C17H17N.C16H18FN.C15H15F2N/c1-3-5-7-25-10-14-27(15-11-25)29-20-22-31(23-21-29)34-32(33)30-18-16-28(17-19-30)26-12-8-24(6-4-2)9-13-26;1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26;1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21;1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20;1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20;1-2-3-4-15-13-24-21(25-14-15)17-7-5-16(6-8-17)18-9-10-19(12-23)20(22)11-18;1-23-10-2-3-14-12-24-20(25-13-14)16-6-4-15(5-7-16)17-8-9-18(21)19(22)11-17;1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17;1-2-3-12-4-6-13(7-5-12)14-8-9-15(11-18)16(17)10-14;1-2-10-3-5-11(6-4-10)12-7-14(16)13(9-18)15(17)8-12/h20-28,30H,3-19H2,1-2H3;19-27,29H,3-18H2,1-2H3;8-14,16-17H,2-7H2,1H3;3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3;7-13,15-16H,2-6H2,1H3;9-11,15-17,21H,2-8,13-14H2,1H3;8-9,11,14-16,20H,2-7,10,12-13H2,1H3;6-13H,2-5H2,1H3;5-12H,2-4H2,1H3;2-3,8-10,12-13H,4-7H2,1H3;2,7-8,10-11H,1,3-6H2/b;;;;;;;;;3-2+
• InChIKey: GOYSNEFTYDJYEM-UXYFHIOBSA-N
• XLogP: 65.35
• TPSA: 317.88 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 55
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3622.06
LogP ≤ 5	65.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?

The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 158322012) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?

The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is C/C=C/C1CCC(c2ccc(C#N)c(F)c2)CC1.C=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1.C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.CCCCCc1ccc(-c2ccc(C#N)cc2)cc1.CCCCc1ccc(-c2ccc(C#N)cc2)cc1.COCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.

What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?

The InChIKey is GOYSNEFTYDJYEM-UXYFHIOBSA-N. The full InChI is InChI=1S/C32H50O2.C31H48O2.C23H24FNO2.C23H34.C22H22FNO2.C21H28FNO2.C20H28F2O3.C18H19N.C17H17N.C16H18FN.C15H15F2N/c1-3-5-7-25-10-14-27(15-11-25)29-20-22-31(23-21-29)34-32(33)30-18-16-28(17-19-30)26-12-8-24(6-4-2)9-13-26;1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26;1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21;1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20;1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20;1-2-3-4-15-13-24-21(25-14-15)17-7-5-16(6-8-17)18-9-10-19(12-23)20(22)11-18;1-23-10-2-3-14-12-24-20(25-13-14)16-6-4-15(5-7-16)17-8-9-18(21)19(22)11-17;1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18;1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17;1-2-3-12-4-6-13(7-5-12)14-8-9-15(11-18)16(17)10-14;1-2-10-3-5-11(6-4-10)12-7-14(16)13(9-18)15(17)8-12/h20-28,30H,3-19H2,1-2H3;19-27,29H,3-18H2,1-2H3;8-14,16-17H,2-7H2,1H3;3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3;7-13,15-16H,2-6H2,1H3;9-11,15-17,21H,2-8,13-14H2,1H3;8-9,11,14-16,20H,2-7,10,12-13H2,1H3;6-13H,2-5H2,1H3;5-12H,2-4H2,1H3;2-3,8-10,12-13H,4-7H2,1H3;2,7-8,10-11H,1,3-6H2/b;;;;;;;;;3-2+;.

What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 3622.06 g/mol, XLogP of 65.35, 55 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 158322012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).