[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate

C37H46F3NO5 — CID 139754455

IUPAC[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C37H46F3NO5/c1-3-5-7-9-11-13-15-33(37(38,39)40)45-36(43)31-22-25-34(41-27-31)46-35(42)30-18-16-28(17-19-30)29-20-23-32(24-21-29)44-26-14-12-10-8-6-4-2/h16-25,27,33H,3-15,26H2,1-2H3/t33-/m0/s1
InChIKeyDZOAACVKRVNZAG-XIFFEERXSA-N
MW641.77 g/mol
LogP10.55
Rot. Bonds20

About [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate

[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate (PubChem CID 139754455) has the molecular formula C37H46F3NO5 and a molecular weight of 641.77 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
PubChem CID139754455
Molecular FormulaC37H46F3NO5
Molecular Weight641.77 g/mol
Exact Mass641.33
IUPAC Name[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCC)C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C37H46F3NO5/c1-3-5-7-9-11-13-15-33(37(38,39)40)45-36(43)31-22-25-34(41-27-31)46-35(42)30-18-16-28(17-19-30)29-20-23-32(24-21-29)44-26-14-12-10-8-6-4-2/h16-25,27,33H,3-15,26H2,1-2H3/t33-/m0/s1
InChIKeyDZOAACVKRVNZAG-XIFFEERXSA-N
XLogP10.55
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate with MolForge

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Related Compounds

[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
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate?
The IUPAC name of [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate (CID 139754455) is [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate?
The canonical SMILES for [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCC)C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate?
The InChIKey is DZOAACVKRVNZAG-XIFFEERXSA-N. The full InChI is InChI=1S/C37H46F3NO5/c1-3-5-7-9-11-13-15-33(37(38,39)40)45-36(43)31-22-25-34(41-27-31)46-35(42)30-18-16-28(17-19-30)29-20-23-32(24-21-29)44-26-14-12-10-8-6-4-2/h16-25,27,33H,3-15,26H2,1-2H3/t33-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate?
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 10.55, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate is sourced from PubChem (CID 139754455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).