[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C68H65F3O5 — CID 142468680

About [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 142468680) has the molecular formula C68H65F3O5 and a molecular weight of 1019.26 g/mol. Its IUPAC name is [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
• PubChem CID: 142468680
• Molecular Formula: C68H65F3O5
• Molecular Weight: 1019.26 g/mol
• Exact Mass: 1018.48
• IUPAC Name: [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cccc5c4ccc4c6c(c7c(c45)OC(c4ccc(OC)cc4)(c4ccc(OCCCC)cc4)C=C7)C(C)(C)c4cc(C(F)(F)F)ccc4-6)cc3)cc2)CC1
• InChI: InChI=1S/C68H65F3O5/c1-6-8-10-12-43-15-17-44(18-16-43)45-19-21-46(22-20-45)47-23-25-48(26-24-47)65(72)75-60-14-11-13-55-54(60)37-38-57-61-56-36-31-51(68(69,70)71)42-59(56)66(3,4)63(61)58-39-40-67(76-64(58)62(55)57,49-27-32-52(73-5)33-28-49)50-29-34-53(35-30-50)74-41-9-7-2/h11,13-14,19-40,42-44H,6-10,12,15-18,41H2,1-5H3
• InChIKey: UAMDZTUXDWJHLK-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.26
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The IUPAC name of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 142468680) is [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

What is the SMILES notation for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The canonical SMILES for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cccc5c4ccc4c6c(c7c(c45)OC(c4ccc(OC)cc4)(c4ccc(OCCCC)cc4)C=C7)C(C)(C)c4cc(C(F)(F)F)ccc4-6)cc3)cc2)CC1.

What is the InChIKey of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The InChIKey is UAMDZTUXDWJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65F3O5/c1-6-8-10-12-43-15-17-44(18-16-43)45-19-21-46(22-20-45)47-23-25-48(26-24-47)65(72)75-60-14-11-13-55-54(60)37-38-57-61-56-36-31-51(68(69,70)71)42-59(56)66(3,4)63(61)58-39-40-67(76-64(58)62(55)57,49-27-32-52(73-5)33-28-49)50-29-34-53(35-30-50)74-41-9-7-2/h11,13-14,19-40,42-44H,6-10,12,15-18,41H2,1-5H3.

What are the key properties of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 1019.26 g/mol, XLogP of 18.60, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 142468680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).