2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate

C236H340F6N2O17 — CID 161487040

About 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate (PubChem CID 161487040) has the molecular formula C236H340F6N2O17 and a molecular weight of 3591.30 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate
• PubChem CID: 161487040
• Molecular Formula: C236H340F6N2O17
• Molecular Weight: 3591.30 g/mol
• Exact Mass: 3588.57
• IUPAC Name: 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate
• SMILES: C#CC(CCCCC)Oc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCCC1CCC(c2ccc(COOC(C)COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1.CCCCCC1CCC(c2ccc(COOC(COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.CCCCCCC(C)Oc1c(F)cc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1F.CCCCCCC(C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C44H60O4.C39H58O4.C33H46F2O.C29H46F2O.C28H38O5.C27H38F2O.C18H19NO.C18H19N.8H2/c1-3-5-8-12-34-16-22-37(23-17-34)39-26-20-36(21-27-39)32-47-48-43(41-14-10-7-11-15-41)33-46-44(45)42-30-28-40(29-31-42)38-24-18-35(19-25-38)13-9-6-4-2;1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-42-43-30(3)28-41-39(40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2;1-4-6-8-9-11-25(3)36-31-29(34)23-27(24-30(31)35)26-12-14-28(15-13-26)33-20-17-32(18-21-33,19-22-33)16-10-7-5-2;1-4-6-7-8-10-21(3)32-29-27(30)19-26(20-28(29)31)25-17-15-24(16-18-25)23-13-11-22(9-5-2)12-14-23;1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2;1-4-6-7-8-23(5-2)30-25-18-17-24(26(28)27(25)29)22-15-13-21(14-16-22)20-11-9-19(3)10-12-20;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;;;;;;;;/h7,10-11,14-15,20-21,26-31,34-35,37-38,43H,3-6,8-9,12-13,16-19,22-25,32-33H2,1-2H3;16-17,22-27,30-32,34-35H,4-15,18-21,28-29H2,1-3H3;12-15,23-25H,4-11,16-22H2,1-3H3;19-25H,4-18H2,1-3H3;13-20,22H,4-12,21H2,1-3H3;2,17-23H,4,6-16H2,1,3H3;4-11,14H,3,13H2,1-2H3;4-11,14H,3,12H2,1-2H3;8*1H
• InChIKey: WFCKTABCRHZUEM-UHFFFAOYSA-N
• XLogP: 70.49
• TPSA: 235.85 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 91
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3591.30
LogP ≤ 5	70.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate?

The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate (CID 161487040) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate.

What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate?

The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate is C#CC(CCCCC)Oc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCCC1CCC(c2ccc(COOC(C)COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1.CCCCCC1CCC(c2ccc(COOC(COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.CCCCCCC(C)Oc1c(F)cc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1F.CCCCCCC(C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate?

The InChIKey is WFCKTABCRHZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60O4.C39H58O4.C33H46F2O.C29H46F2O.C28H38O5.C27H38F2O.C18H19NO.C18H19N.8H2/c1-3-5-8-12-34-16-22-37(23-17-34)39-26-20-36(21-27-39)32-47-48-43(41-14-10-7-11-15-41)33-46-44(45)42-30-28-40(29-31-42)38-24-18-35(19-25-38)13-9-6-4-2;1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-42-43-30(3)28-41-39(40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2;1-4-6-8-9-11-25(3)36-31-29(34)23-27(24-30(31)35)26-12-14-28(15-13-26)33-20-17-32(18-21-33,19-22-33)16-10-7-5-2;1-4-6-7-8-10-21(3)32-29-27(30)19-26(20-28(29)31)25-17-15-24(16-18-25)23-13-11-22(9-5-2)12-14-23;1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2;1-4-6-7-8-23(5-2)30-25-18-17-24(26(28)27(25)29)22-15-13-21(14-16-22)20-11-9-19(3)10-12-20;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;;;;;;;;/h7,10-11,14-15,20-21,26-31,34-35,37-38,43H,3-6,8-9,12-13,16-19,22-25,32-33H2,1-2H3;16-17,22-27,30-32,34-35H,4-15,18-21,28-29H2,1-3H3;12-15,23-25H,4-11,16-22H2,1-3H3;19-25H,4-18H2,1-3H3;13-20,22H,4-12,21H2,1-3H3;2,17-23H,4,6-16H2,1,3H3;4-11,14H,3,13H2,1-2H3;4-11,14H,3,12H2,1-2H3;8*1H.

What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate?

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 3591.30 g/mol, XLogP of 70.49, 91 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 161487040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).