[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

C34H41F3N2O4 — CID 14745801

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C34H41F3N2O4/c1-3-5-7-9-10-11-13-25-23-38-31(39-24-25)26-15-17-27(18-16-26)32(40)42-29-21-19-28(20-22-29)33(41)43-30(34(35,36)37)14-12-8-6-4-2/h15-24,30H,3-14H2,1-2H3
InChIKeyIOIYDIVGBYCJJX-UHFFFAOYSA-N
MW598.71 g/mol
LogP9.32
Rot. Bonds17

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 14745801) has the molecular formula C34H41F3N2O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID14745801
Molecular FormulaC34H41F3N2O4
Molecular Weight598.71 g/mol
Exact Mass598.30
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C34H41F3N2O4/c1-3-5-7-9-10-11-13-25-23-38-31(39-24-25)26-15-17-27(18-16-26)32(40)42-29-21-19-28(20-22-29)33(41)43-30(34(35,36)37)14-12-8-6-4-2/h15-24,30H,3-14H2,1-2H3
InChIKeyIOIYDIVGBYCJJX-UHFFFAOYSA-N
XLogP9.32
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (CID 14745801) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is IOIYDIVGBYCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O4/c1-3-5-7-9-10-11-13-25-23-38-31(39-24-25)26-15-17-27(18-16-26)32(40)42-29-21-19-28(20-22-29)33(41)43-30(34(35,36)37)14-12-8-6-4-2/h15-24,30H,3-14H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 598.71 g/mol, XLogP of 9.32, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14745801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).