[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate

C27H37F3N2O5 — CID 22913447

IUPAC[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(OC(=O)CC)C(OCCCC)C(F)(F)F)nn2)cc1
InChIInChI=1S/C27H37F3N2O5/c1-4-7-9-10-11-19-34-21-14-12-20(13-15-21)22-16-17-23(32-31-22)36-26(37-24(33)6-3)25(27(28,29)30)35-18-8-5-2/h12-17,25-26H,4-11,18-19H2,1-3H3
InChIKeyXVOHITJBBWUSNG-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.90
Rot. Bonds17

About [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate

[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate (PubChem CID 22913447) has the molecular formula C27H37F3N2O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate.

Molecular Properties

Compound Name[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate
PubChem CID22913447
Molecular FormulaC27H37F3N2O5
Molecular Weight526.60 g/mol
Exact Mass526.27
IUPAC Name[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(OC(=O)CC)C(OCCCC)C(F)(F)F)nn2)cc1
InChIInChI=1S/C27H37F3N2O5/c1-4-7-9-10-11-19-34-21-14-12-20(13-15-21)22-16-17-23(32-31-22)36-26(37-24(33)6-3)25(27(28,29)30)35-18-8-5-2/h12-17,25-26H,4-11,18-19H2,1-3H3
InChIKeyXVOHITJBBWUSNG-UHFFFAOYSA-N
XLogP6.90
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
CID 18645450
3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
CID 101460428
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate
CID 21049744
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
CID 19823005
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
3-(4-hexoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139779161
3-(4-heptoxyphenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778646
3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine
CID 139778846

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate?
The IUPAC name of [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate (CID 22913447) is [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate.
What is the SMILES notation for [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate?
The canonical SMILES for [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate is CCCCCCCOc1ccc(-c2ccc(OC(OC(=O)CC)C(OCCCC)C(F)(F)F)nn2)cc1.
What is the InChIKey of [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate?
The InChIKey is XVOHITJBBWUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O5/c1-4-7-9-10-11-19-34-21-14-12-20(13-15-21)22-16-17-23(32-31-22)36-26(37-24(33)6-3)25(27(28,29)30)35-18-8-5-2/h12-17,25-26H,4-11,18-19H2,1-3H3.
What are the key properties of [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate?
[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate has a molecular weight of 526.60 g/mol, XLogP of 6.90, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate is sourced from PubChem (CID 22913447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).