3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine

C27H42N2O2 — CID 19909361

IUPAC3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccccc2OCC(C)CC)nn1
InChIInChI=1S/C27H42N2O2/c1-4-6-7-8-9-10-11-12-13-16-21-30-27-20-19-25(28-29-27)24-17-14-15-18-26(24)31-22-23(3)5-2/h14-15,17-20,23H,4-13,16,21-22H2,1-3H3
InChIKeyJFLGMMNGLWUTEJ-UHFFFAOYSA-N
MW426.65 g/mol
LogP7.87
Rot. Bonds17

About 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine

3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine (PubChem CID 19909361) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine.

Molecular Properties

Compound Name3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
PubChem CID19909361
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccccc2OCC(C)CC)nn1
InChIInChI=1S/C27H42N2O2/c1-4-6-7-8-9-10-11-12-13-16-21-30-27-20-19-25(28-29-27)24-17-14-15-18-26(24)31-22-23(3)5-2/h14-15,17-20,23H,4-13,16,21-22H2,1-3H3
InChIKeyJFLGMMNGLWUTEJ-UHFFFAOYSA-N
XLogP7.87
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine
CID 19909323
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
3-pentoxy-6-phenylpyridazine
CID 19760650
2-(2-hexoxyphenyl)-5-(3-methoxypropyl)pyridine
CID 19807867
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
CID 14250889
1-octadecoxy-2-phenylbenzene
CID 70983974
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
6-(2-propoxyphenyl)-N-propylpyridazin-3-amine
CID 104663190
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine?
The IUPAC name of 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine (CID 19909361) is 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine.
What is the SMILES notation for 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine?
The canonical SMILES for 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine is CCCCCCCCCCCCOc1ccc(-c2ccccc2OCC(C)CC)nn1.
What is the InChIKey of 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine?
The InChIKey is JFLGMMNGLWUTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-4-6-7-8-9-10-11-12-13-16-21-30-27-20-19-25(28-29-27)24-17-14-15-18-26(24)31-22-23(3)5-2/h14-15,17-20,23H,4-13,16,21-22H2,1-3H3.
What are the key properties of 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine?
3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine has a molecular weight of 426.65 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine is sourced from PubChem (CID 19909361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).