[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate

C28H39F3N2O3 — CID 22913321

IUPAC[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
SMILESCCCCCCCCc1ccc(-c2ccc(OCC(OC(=O)CCCCCC)C(F)(F)F)nn2)cc1
InChIInChI=1S/C28H39F3N2O3/c1-3-5-7-9-10-11-13-22-15-17-23(18-16-22)24-19-20-26(33-32-24)35-21-25(28(29,30)31)36-27(34)14-12-8-6-4-2/h15-20,25H,3-14,21H2,1-2H3
InChIKeyJKHNHHFYXDRIFJ-UHFFFAOYSA-N
MW508.63 g/mol
LogP7.87
Rot. Bonds17

About [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate

[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate (PubChem CID 22913321) has the molecular formula C28H39F3N2O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
PubChem CID22913321
Molecular FormulaC28H39F3N2O3
Molecular Weight508.63 g/mol
Exact Mass508.29
IUPAC Name[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
SMILESCCCCCCCCc1ccc(-c2ccc(OCC(OC(=O)CCCCCC)C(F)(F)F)nn2)cc1
InChIInChI=1S/C28H39F3N2O3/c1-3-5-7-9-10-11-13-22-15-17-23(18-16-22)24-19-20-26(33-32-24)35-21-25(28(29,30)31)36-27(34)14-12-8-6-4-2/h15-20,25H,3-14,21H2,1-2H3
InChIKeyJKHNHHFYXDRIFJ-UHFFFAOYSA-N
XLogP7.87
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
CID 22913334
[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] hexanoate
CID 22913258
1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
CID 19823005
(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
CID 22913201
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
CID 22913215
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
CID 15085080
3-(4-decylphenyl)-6-propylpyridazine
CID 13360938
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
The IUPAC name of [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate (CID 22913321) is [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate is CCCCCCCCc1ccc(-c2ccc(OCC(OC(=O)CCCCCC)C(F)(F)F)nn2)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
The InChIKey is JKHNHHFYXDRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O3/c1-3-5-7-9-10-11-13-22-15-17-23(18-16-22)24-19-20-26(33-32-24)35-21-25(28(29,30)31)36-27(34)14-12-8-6-4-2/h15-20,25H,3-14,21H2,1-2H3.
What are the key properties of [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate has a molecular weight of 508.63 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate is sourced from PubChem (CID 22913321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).