1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate

C25H36N2O3 — CID 19823005

IUPAC1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
SMILESCCCCCCCCCc1ccc(-c2ccc(OCC(C)OC(=O)CC)nn2)cc1
InChIInChI=1S/C25H36N2O3/c1-4-6-7-8-9-10-11-12-21-13-15-22(16-14-21)23-17-18-24(27-26-23)29-19-20(3)30-25(28)5-2/h13-18,20H,4-12,19H2,1-3H3
InChIKeyJGCNSCLBBVQDHF-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.16
Rot. Bonds14

About 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate

1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate (PubChem CID 19823005) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate.

Molecular Properties

Compound Name1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
PubChem CID19823005
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
SMILESCCCCCCCCCc1ccc(-c2ccc(OCC(C)OC(=O)CC)nn2)cc1
InChIInChI=1S/C25H36N2O3/c1-4-6-7-8-9-10-11-12-21-13-15-22(16-14-21)23-17-18-24(27-26-23)29-19-20(3)30-25(28)5-2/h13-18,20H,4-12,19H2,1-3H3
InChIKeyJGCNSCLBBVQDHF-UHFFFAOYSA-N
XLogP6.16
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.16
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] heptanoate
CID 22913334
[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] hexanoate
CID 22913258
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075
3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
CID 18645450
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
3-(4-decylphenyl)-6-propylpyridazine
CID 13360938
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
CID 15085080
1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate
CID 139775027
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate?
The IUPAC name of 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate (CID 19823005) is 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate.
What is the SMILES notation for 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate?
The canonical SMILES for 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate is CCCCCCCCCc1ccc(-c2ccc(OCC(C)OC(=O)CC)nn2)cc1.
What is the InChIKey of 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate?
The InChIKey is JGCNSCLBBVQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-4-6-7-8-9-10-11-12-21-13-15-22(16-14-21)23-17-18-24(27-26-23)29-19-20(3)30-25(28)5-2/h13-18,20H,4-12,19H2,1-3H3.
What are the key properties of 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate?
1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate has a molecular weight of 412.57 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate is sourced from PubChem (CID 19823005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).