[4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate

C63H68F4O4 — CID 88939549

IUPAC[4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate
SMILESCCCCCC1CCC(C2CCC(OC(=O)c3ccc(C4C=CC5=C(C4)c4c(c6c(c7cc(C(F)(F)F)ccc47)OC(c4ccc(F)cc4)(c4ccc(OCCCC)cc4)C=C6)C5(C)C)cc3)CC2)CC1
InChIInChI=1S/C63H68F4O4/c1-5-7-9-10-40-11-13-41(14-12-40)42-19-29-51(30-20-42)70-60(68)44-17-15-43(16-18-44)45-21-34-56-55(38-45)57-52-33-26-48(63(65,66)67)39-54(52)59-53(58(57)61(56,3)4)35-36-62(71-59,46-22-27-49(64)28-23-46)47-24-31-50(32-25-47)69-37-8-6-2/h15-18,21-28,31-36,39-42,45,51H,5-14,19-20,29-30,37-38H2,1-4H3
InChIKeyPFCPDAHDDHCUOX-UHFFFAOYSA-N
MW965.23 g/mol
LogP17.42
Rot. Bonds14

About [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate

[4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate (PubChem CID 88939549) has the molecular formula C63H68F4O4 and a molecular weight of 965.23 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate
PubChem CID88939549
Molecular FormulaC63H68F4O4
Molecular Weight965.23 g/mol
Exact Mass964.51
IUPAC Name[4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate
SMILESCCCCCC1CCC(C2CCC(OC(=O)c3ccc(C4C=CC5=C(C4)c4c(c6c(c7cc(C(F)(F)F)ccc47)OC(c4ccc(F)cc4)(c4ccc(OCCCC)cc4)C=C6)C5(C)C)cc3)CC2)CC1
InChIInChI=1S/C63H68F4O4/c1-5-7-9-10-40-11-13-41(14-12-40)42-19-29-51(30-20-42)70-60(68)44-17-15-43(16-18-44)45-21-34-56-55(38-45)57-52-33-26-48(63(65,66)67)39-54(52)59-53(58(57)61(56,3)4)35-36-62(71-59,46-22-27-49(64)28-23-46)47-24-31-50(32-25-47)69-37-8-6-2/h15-18,21-28,31-36,39-42,45,51H,5-14,19-20,29-30,37-38H2,1-4H3
InChIKeyPFCPDAHDDHCUOX-UHFFFAOYSA-N
XLogP17.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.23
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate (CID 88939549) is [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate is CCCCCC1CCC(C2CCC(OC(=O)c3ccc(C4C=CC5=C(C4)c4c(c6c(c7cc(C(F)(F)F)ccc47)OC(c4ccc(F)cc4)(c4ccc(OCCCC)cc4)C=C6)C5(C)C)cc3)CC2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate?
The InChIKey is PFCPDAHDDHCUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68F4O4/c1-5-7-9-10-40-11-13-41(14-12-40)42-19-29-51(30-20-42)70-60(68)44-17-15-43(16-18-44)45-21-34-56-55(38-45)57-52-33-26-48(63(65,66)67)39-54(52)59-53(58(57)61(56,3)4)35-36-62(71-59,46-22-27-49(64)28-23-46)47-24-31-50(32-25-47)69-37-8-6-2/h15-18,21-28,31-36,39-42,45,51H,5-14,19-20,29-30,37-38H2,1-4H3.
What are the key properties of [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate?
[4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate has a molecular weight of 965.23 g/mol, XLogP of 17.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)cyclohexyl] 4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-17-yl]benzoate is sourced from PubChem (CID 88939549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).