3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate

C57H78F6N2O4 — CID 161170557

IUPAC3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1.CCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H40F3NO2.C28H38F3NO2/c1-3-5-7-9-10-12-23-14-19-27(33-22-23)24-15-17-25(18-16-24)28(34)35-21-20-26(29(30,31)32)13-11-8-6-4-2;1-3-5-7-9-11-22-13-18-26(32-21-22)23-14-16-24(17-15-23)27(33)34-20-19-25(28(29,30)31)12-10-8-6-4-2/h14-19,22,26H,3-13,20-21H2,1-2H3;13-18,21,25H,3-12,19-20H2,1-2H3
InChIKeyURCSKQPXUCCSNL-UHFFFAOYSA-N
MW969.25 g/mol
LogP17.52
Rot. Bonds31

About 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate

3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate (PubChem CID 161170557) has the molecular formula C57H78F6N2O4 and a molecular weight of 969.25 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
PubChem CID161170557
Molecular FormulaC57H78F6N2O4
Molecular Weight969.25 g/mol
Exact Mass968.59
IUPAC Name3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1.CCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H40F3NO2.C28H38F3NO2/c1-3-5-7-9-10-12-23-14-19-27(33-22-23)24-15-17-25(18-16-24)28(34)35-21-20-26(29(30,31)32)13-11-8-6-4-2;1-3-5-7-9-11-22-13-18-26(32-21-22)23-14-16-24(17-15-23)27(33)34-20-19-25(28(29,30)31)12-10-8-6-4-2/h14-19,22,26H,3-13,20-21H2,1-2H3;13-18,21,25H,3-12,19-20H2,1-2H3
InChIKeyURCSKQPXUCCSNL-UHFFFAOYSA-N
XLogP17.52
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.25
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate with MolForge

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Related Compounds

3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802632
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate?
The IUPAC name of 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate (CID 161170557) is 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1.CCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate?
The InChIKey is URCSKQPXUCCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3NO2.C28H38F3NO2/c1-3-5-7-9-10-12-23-14-19-27(33-22-23)24-15-17-25(18-16-24)28(34)35-21-20-26(29(30,31)32)13-11-8-6-4-2;1-3-5-7-9-11-22-13-18-26(32-21-22)23-14-16-24(17-15-23)27(33)34-20-19-25(28(29,30)31)12-10-8-6-4-2/h14-19,22,26H,3-13,20-21H2,1-2H3;13-18,21,25H,3-12,19-20H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate?
3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate has a molecular weight of 969.25 g/mol, XLogP of 17.52, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate is sourced from PubChem (CID 161170557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).