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

C29H41F3N2O3 — CID 22913334

IUPAC[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
SMILESCCCCCCCCCc1ccc(-c2ccc(OCC(OC(=O)CCCCCC)C(F)(F)F)nn2)cc1
InChIInChI=1S/C29H41F3N2O3/c1-3-5-7-9-10-11-12-14-23-16-18-24(19-17-23)25-20-21-27(34-33-25)36-22-26(29(30,31)32)37-28(35)15-13-8-6-4-2/h16-21,26H,3-15,22H2,1-2H3
InChIKeyLEYUCMVPHRGWGB-UHFFFAOYSA-N
MW522.65 g/mol
LogP8.26
Rot. Bonds18

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

[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate (PubChem CID 22913334) has the molecular formula C29H41F3N2O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
PubChem CID22913334
Molecular FormulaC29H41F3N2O3
Molecular Weight522.65 g/mol
Exact Mass522.31
IUPAC Name[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
SMILESCCCCCCCCCc1ccc(-c2ccc(OCC(OC(=O)CCCCCC)C(F)(F)F)nn2)cc1
InChIInChI=1S/C29H41F3N2O3/c1-3-5-7-9-10-11-12-14-23-16-18-24(19-17-23)25-20-21-27(34-33-25)36-22-26(29(30,31)32)37-28(35)15-13-8-6-4-2/h16-21,26H,3-15,22H2,1-2H3
InChIKeyLEYUCMVPHRGWGB-UHFFFAOYSA-N
XLogP8.26
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 58.26
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-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
CID 22913321
[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
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
The IUPAC name of [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate (CID 22913334) is [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate is CCCCCCCCCc1ccc(-c2ccc(OCC(OC(=O)CCCCCC)C(F)(F)F)nn2)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
The InChIKey is LEYUCMVPHRGWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N2O3/c1-3-5-7-9-10-11-12-14-23-16-18-24(19-17-23)25-20-21-27(34-33-25)36-22-26(29(30,31)32)37-28(35)15-13-8-6-4-2/h16-21,26H,3-15,22H2,1-2H3.
What are the key properties of [1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate?
[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate has a molecular weight of 522.65 g/mol, XLogP of 8.26, 18 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-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate is sourced from PubChem (CID 22913334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).