[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate

C29H37F3O3 — CID 54180213

IUPAC[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
SMILESCCCCCC1CCC(CCCCc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H37F3O3/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)28(33)34-26-18-20-27(21-19-26)35-29(30,31)32/h14-23H,2-13H2,1H3
InChIKeyPBGNIMWUQTZWFI-UHFFFAOYSA-N
MW490.61 g/mol
LogP8.90
Rot. Bonds12

About [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate

[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate (PubChem CID 54180213) has the molecular formula C29H37F3O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
PubChem CID54180213
Molecular FormulaC29H37F3O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
SMILESCCCCCC1CCC(CCCCc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H37F3O3/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)28(33)34-26-18-20-27(21-19-26)35-29(30,31)32/h14-23H,2-13H2,1H3
InChIKeyPBGNIMWUQTZWFI-UHFFFAOYSA-N
XLogP8.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate (CID 54180213) is [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate is CCCCCC1CCC(CCCCc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate?
The InChIKey is PBGNIMWUQTZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3O3/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)28(33)34-26-18-20-27(21-19-26)35-29(30,31)32/h14-23H,2-13H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate has a molecular weight of 490.61 g/mol, XLogP of 8.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate is sourced from PubChem (CID 54180213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).