[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate

C42H55F3O5 — CID 139628848

IUPAC[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
SMILESCCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H55F3O5/c1-3-5-6-7-8-9-10-11-12-13-15-18-33-20-22-34(23-21-33)35-24-26-36(27-25-35)40(46)49-38-30-28-37(29-31-38)41(47)50-39(42(43,44)45)19-16-14-17-32-48-4-2/h20-31,39H,3-19,32H2,1-2H3/t39-/m1/s1
InChIKeyMIRJJUPOKVNACI-LDLOPFEMSA-N
MW696.89 g/mol
LogP12.11
Rot. Bonds24

About [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate

[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate (PubChem CID 139628848) has the molecular formula C42H55F3O5 and a molecular weight of 696.89 g/mol. Its IUPAC name is [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
PubChem CID139628848
Molecular FormulaC42H55F3O5
Molecular Weight696.89 g/mol
Exact Mass696.40
IUPAC Name[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
SMILESCCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H55F3O5/c1-3-5-6-7-8-9-10-11-12-13-15-18-33-20-22-34(23-21-33)35-24-26-36(27-25-35)40(46)49-38-30-28-37(29-31-38)41(47)50-39(42(43,44)45)19-16-14-17-32-48-4-2/h20-31,39H,3-19,32H2,1-2H3/t39-/m1/s1
InChIKeyMIRJJUPOKVNACI-LDLOPFEMSA-N
XLogP12.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 512.11
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-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 15123955
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 22913544
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate?
The IUPAC name of [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate (CID 139628848) is [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate.
What is the SMILES notation for [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate?
The canonical SMILES for [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate is CCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate?
The InChIKey is MIRJJUPOKVNACI-LDLOPFEMSA-N. The full InChI is InChI=1S/C42H55F3O5/c1-3-5-6-7-8-9-10-11-12-13-15-18-33-20-22-34(23-21-33)35-24-26-36(27-25-35)40(46)49-38-30-28-37(29-31-38)41(47)50-39(42(43,44)45)19-16-14-17-32-48-4-2/h20-31,39H,3-19,32H2,1-2H3/t39-/m1/s1.
What are the key properties of [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate?
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate has a molecular weight of 696.89 g/mol, XLogP of 12.11, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate is sourced from PubChem (CID 139628848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).