1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate

C241H326F2N2O17 — CID 157372531

About 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate

1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate (PubChem CID 157372531) has the molecular formula C241H326F2N2O17 and a molecular weight of 3561.25 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate
• PubChem CID: 157372531
• Molecular Formula: C241H326F2N2O17
• Molecular Weight: 3561.25 g/mol
• Exact Mass: 3558.47
• IUPAC Name: 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate
• SMILES: CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCC1CCC(C2CCC(c3ccc(CC(C)CC)cc3)CC2)CC1.CCCCCCC(C)Oc1c(F)cc(-c2ccc(C3CCC(/C=C/C(C)CC)CC3)cc2)cc1F.CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1.CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C37H64O2.C32H44F2O.C30H36O3.C28H38O5.C26H36O3.C26H28O2.C26H42.C18H19NO.C18H19N/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36;1-5-7-8-9-10-24(4)35-32-30(33)21-29(22-31(32)34)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-11-23(3)6-2;1-3-5-6-7-8-12-23-32-28-21-19-25(20-22-28)24-15-17-27(18-16-24)30(31)33-29(4-2)26-13-10-9-11-14-26;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;1-4-6-8-10-11-21(3)28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-9-7-5-2;1-3-5-9-20-12-14-21(15-13-20)22-16-18-24(19-17-22)26(27)28-25(4-2)23-10-7-6-8-11-23;1-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(10-14-24)19-20(3)5-2;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/h18,27-28,30-34H,7-17,19-26H2,1-6H3;11-12,17-26H,5-10,13-16H2,1-4H3;9-11,13-22,29H,3-8,12,23H2,1-2H3;13-20,22H,4-12,21H2,1-3H3;13-21H,4-12H2,1-3H3;6-8,10-19,25H,3-5,9H2,1-2H3;9-10,13-14,20-21,23,25-26H,4-8,11-12,15-19H2,1-3H3;4-11,14H,3,13H2,1-2H3;4-11,14H,3,12H2,1-2H3/b;12-11+;;;;;;;/t28-,30+,31+,32-,33+,34+,36+,37-;;;;;;;;/m1......../s1
• InChIKey: BJXXBIZNJUBQHK-QEELNPPDSA-N
• XLogP: 69.11
• TPSA: 251.53 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 91
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3561.25
LogP ≤ 5	69.11
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': '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-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate?

The IUPAC name of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate (CID 157372531) is 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate.

What is the SMILES notation for 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate?

The canonical SMILES for 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate is CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCCC1CCC(C2CCC(c3ccc(CC(C)CC)cc3)CC2)CC1.CCCCCCC(C)Oc1c(F)cc(-c2ccc(C3CCC(/C=C/C(C)CC)CC3)cc2)cc1F.CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1.CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.

What is the InChIKey of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate?

The InChIKey is BJXXBIZNJUBQHK-QEELNPPDSA-N. The full InChI is InChI=1S/C37H64O2.C32H44F2O.C30H36O3.C28H38O5.C26H36O3.C26H28O2.C26H42.C18H19NO.C18H19N/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36;1-5-7-8-9-10-24(4)35-32-30(33)21-29(22-31(32)34)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-11-23(3)6-2;1-3-5-6-7-8-12-23-32-28-21-19-25(20-22-28)24-15-17-27(18-16-24)30(31)33-29(4-2)26-13-10-9-11-14-26;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;1-4-6-8-10-11-21(3)28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-9-7-5-2;1-3-5-9-20-12-14-21(15-13-20)22-16-18-24(19-17-22)26(27)28-25(4-2)23-10-7-6-8-11-23;1-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(10-14-24)19-20(3)5-2;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/h18,27-28,30-34H,7-17,19-26H2,1-6H3;11-12,17-26H,5-10,13-16H2,1-4H3;9-11,13-22,29H,3-8,12,23H2,1-2H3;13-20,22H,4-12,21H2,1-3H3;13-21H,4-12H2,1-3H3;6-8,10-19,25H,3-5,9H2,1-2H3;9-10,13-14,20-21,23,25-26H,4-8,11-12,15-19H2,1-3H3;4-11,14H,3,13H2,1-2H3;4-11,14H,3,12H2,1-2H3/b;12-11+;;;;;;;/t28-,30+,31+,32-,33+,34+,36+,37-;;;;;;;;/m1......../s1.

What are the key properties of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate?

1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate has a molecular weight of 3561.25 g/mol, XLogP of 69.11, 91 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-butylphenyl)benzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 157372531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).