[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate

C36H41F3O5 — CID 139614882

IUPAC[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C4CCCCC4)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H41F3O5/c1-2-3-4-5-6-10-25-42-31-21-17-27(18-22-31)26-13-15-29(16-14-26)34(40)43-32-23-19-30(20-24-32)35(41)44-33(36(37,38)39)28-11-8-7-9-12-28/h13-24,28,33H,2-12,25H2,1H3
InChIKeyOXTIEFQRMZBBIV-UHFFFAOYSA-N
MW610.71 g/mol
LogP9.98
Rot. Bonds14

About [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate

[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 139614882) has the molecular formula C36H41F3O5 and a molecular weight of 610.71 g/mol. Its IUPAC name is [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID139614882
Molecular FormulaC36H41F3O5
Molecular Weight610.71 g/mol
Exact Mass610.29
IUPAC Name[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C4CCCCC4)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H41F3O5/c1-2-3-4-5-6-10-25-42-31-21-17-27(18-22-31)26-13-15-29(16-14-26)34(40)43-32-23-19-30(20-24-32)35(41)44-33(36(37,38)39)28-11-8-7-9-12-28/h13-24,28,33H,2-12,25H2,1H3
InChIKeyOXTIEFQRMZBBIV-UHFFFAOYSA-N
XLogP9.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate
CID 19742283
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
CID 22913511
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate (CID 139614882) is [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C4CCCCC4)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is OXTIEFQRMZBBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3O5/c1-2-3-4-5-6-10-25-42-31-21-17-27(18-22-31)26-13-15-29(16-14-26)34(40)43-32-23-19-30(20-24-32)35(41)44-33(36(37,38)39)28-11-8-7-9-12-28/h13-24,28,33H,2-12,25H2,1H3.
What are the key properties of [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate?
[4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 610.71 g/mol, XLogP of 9.98, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 139614882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).