3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine

C53H82N4O4 — CID 70427294

IUPAC3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)nn2)cc1.CCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)nn2)cc1
InChIInChI=1S/C27H42N2O2.C26H40N2O2/c1-4-6-7-8-9-10-11-12-13-14-21-30-25-17-15-24(16-18-25)26-19-20-27(29-28-26)31-22-23(3)5-2;1-4-6-7-8-9-10-11-12-13-20-29-24-16-14-23(15-17-24)25-18-19-26(28-27-25)30-21-22(3)5-2/h15-20,23H,4-14,21-22H2,1-3H3;14-19,22H,4-13,20-21H2,1-3H3
InChIKeyQUAJLAYHTOJYDG-UHFFFAOYSA-N
MW839.26 g/mol
LogP15.35
Rot. Bonds33

About 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine

3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine (PubChem CID 70427294) has the molecular formula C53H82N4O4 and a molecular weight of 839.26 g/mol. Its IUPAC name is 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
PubChem CID70427294
Molecular FormulaC53H82N4O4
Molecular Weight839.26 g/mol
Exact Mass838.63
IUPAC Name3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)nn2)cc1.CCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)nn2)cc1
InChIInChI=1S/C27H42N2O2.C26H40N2O2/c1-4-6-7-8-9-10-11-12-13-14-21-30-25-17-15-24(16-18-25)26-19-20-27(29-28-26)31-22-23(3)5-2;1-4-6-7-8-9-10-11-12-13-20-29-24-16-14-23(15-17-24)25-18-19-26(28-27-25)30-21-22(3)5-2/h15-20,23H,4-14,21-22H2,1-3H3;14-19,22H,4-13,20-21H2,1-3H3
InChIKeyQUAJLAYHTOJYDG-UHFFFAOYSA-N
XLogP15.35
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.26
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
CID 18645450
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
CID 101460428
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
CID 14250889
3-hexyl-6-[4-[3-[(2S)-2-methylbutoxy]propoxy]phenyl]pyridazine
CID 54283089
5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 23180662
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
CID 19909361
3-(4-butoxyphenyl)-6-octan-2-ylpyridazine;3-(4-heptoxyphenyl)-6-octan-2-ylpyridazine;3-(4-hexoxyphenyl)-6-octan-2-ylpyridazine;3-octan-2-yl-6-(4-octoxyphenyl)pyridazine;3-octan-2-yl-6-(4-pentoxyphenyl)pyridazine
CID 173405543
3-pentoxy-6-phenylpyridazine
CID 19760650
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109

Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine?
The IUPAC name of 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine (CID 70427294) is 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine.
What is the SMILES notation for 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine?
The canonical SMILES for 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine is CCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)nn2)cc1.CCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)nn2)cc1.
What is the InChIKey of 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine?
The InChIKey is QUAJLAYHTOJYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2.C26H40N2O2/c1-4-6-7-8-9-10-11-12-13-14-21-30-25-17-15-24(16-18-25)26-19-20-27(29-28-26)31-22-23(3)5-2;1-4-6-7-8-9-10-11-12-13-20-29-24-16-14-23(15-17-24)25-18-19-26(28-27-25)30-21-22(3)5-2/h15-20,23H,4-14,21-22H2,1-3H3;14-19,22H,4-13,20-21H2,1-3H3.
What are the key properties of 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine?
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine has a molecular weight of 839.26 g/mol, XLogP of 15.35, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine is sourced from PubChem (CID 70427294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).