1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

C172H255F2NO15 — CID 161342330

About 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 161342330) has the molecular formula C172H255F2NO15 and a molecular weight of 2614.92 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
• PubChem CID: 161342330
• Molecular Formula: C172H255F2NO15
• Molecular Weight: 2614.92 g/mol
• Exact Mass: 2612.92
• IUPAC Name: 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
• SMILES: C.C.C.C.C.C.C.CC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCCC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.CCCCCCC(C)C1CCC2C1CCC1C3CCC(OC(C)=O)CC3=CCC12.CCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC)cc2)cc1.CCCCCCC(C)Oc1c(F)cc(C2CCC(C3CCC(C)CC3)CC2)cc1F.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
• InChI: InChI=1S/C44H58O4.C28H38O5.C27H42F2O.C27H44O2.C22H28O3.C17H17N.7CH4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2;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;1-4-5-6-7-8-20(3)30-27-25(28)17-24(18-26(27)29)23-15-13-22(14-16-23)21-11-9-19(2)10-12-21;1-4-5-6-7-8-18(2)22-13-14-27-24(22)15-16-25-23-12-10-21(29-19(3)28)17-20(23)9-11-26(25)27;1-4-5-6-7-8-17(2)25-22(23)20-11-9-18(10-12-20)19-13-15-21(24-3)16-14-19;1-13(2)11-14-3-7-16(8-4-14)17-9-5-15(12-18)6-10-17;;;;;;;/h7,10-11,14-15,24-31,33-36,42H,3-6,8-9,12-13,16-23,32H2,1-2H3;13-20,22H,4-12,21H2,1-3H3;17-23H,4-16H2,1-3H3;9,18,21-27H,4-8,10-17H2,1-3H3;9-17H,4-8H2,1-3H3;3-10,13H,11H2,1-2H3;7*1H4
• InChIKey: VMVJWRXAYPGMFB-UHFFFAOYSA-N
• XLogP: 50.41
• TPSA: 209.28 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 59
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2614.92
LogP ≤ 5	50.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?

The IUPAC name of 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate (CID 161342330) is 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate.

What is the SMILES notation for 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?

The canonical SMILES for 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate is C.C.C.C.C.C.C.CC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCCCC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.CCCCCCC(C)C1CCC2C1CCC1C3CCC(OC(C)=O)CC3=CCC12.CCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC)cc2)cc1.CCCCCCC(C)Oc1c(F)cc(C2CCC(C3CCC(C)CC3)CC2)cc1F.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.

What is the InChIKey of 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?

The InChIKey is VMVJWRXAYPGMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O4.C28H38O5.C27H42F2O.C27H44O2.C22H28O3.C17H17N.7CH4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2;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;1-4-5-6-7-8-20(3)30-27-25(28)17-24(18-26(27)29)23-15-13-22(14-16-23)21-11-9-19(2)10-12-21;1-4-5-6-7-8-18(2)22-13-14-27-24(22)15-16-25-23-12-10-21(29-19(3)28)17-20(23)9-11-26(25)27;1-4-5-6-7-8-17(2)25-22(23)20-11-9-18(10-12-20)19-13-15-21(24-3)16-14-19;1-13(2)11-14-3-7-16(8-4-14)17-9-5-15(12-18)6-10-17;;;;;;;/h7,10-11,14-15,24-31,33-36,42H,3-6,8-9,12-13,16-23,32H2,1-2H3;13-20,22H,4-12,21H2,1-3H3;17-23H,4-16H2,1-3H3;9,18,21-27H,4-8,10-17H2,1-3H3;9-17H,4-8H2,1-3H3;3-10,13H,11H2,1-2H3;7*1H4.

What are the key properties of 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?

1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 2614.92 g/mol, XLogP of 50.41, 59 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-octan-2-yloxybenzene;methane;4-[4-(2-methylpropyl)phenyl]benzonitrile;octan-2-yl 4-(4-methoxyphenyl)benzoate;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(17-octan-2-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate;[2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 161342330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).