3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine

C26H40N2O3 — CID 18645450

IUPAC3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(OC[C@@H](C)OCCCCCC)nn2)cc1
InChIInChI=1S/C26H40N2O3/c1-4-6-8-10-12-20-30-24-15-13-23(14-16-24)25-17-18-26(28-27-25)31-21-22(3)29-19-11-9-7-5-2/h13-18,22H,4-12,19-21H2,1-3H3/t22-/m1/s1
InChIKeyRSHLOPYHAUNNON-JOCHJYFZSA-N
MW428.62 g/mol
LogP6.86
Rot. Bonds17

About 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine

3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine (PubChem CID 18645450) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
PubChem CID18645450
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(OC[C@@H](C)OCCCCCC)nn2)cc1
InChIInChI=1S/C26H40N2O3/c1-4-6-8-10-12-20-30-24-15-13-23(14-16-24)25-17-18-26(28-27-25)31-21-22(3)29-19-11-9-7-5-2/h13-18,22H,4-12,19-21H2,1-3H3/t22-/m1/s1
InChIKeyRSHLOPYHAUNNON-JOCHJYFZSA-N
XLogP6.86
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.86
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

3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
CID 101460428
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
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
3-pentoxy-6-phenylpyridazine
CID 19760650
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647381
[6-[(2S)-2-methylbutoxy]pyridazin-3-yl] 4-dodecoxybenzoate
CID 14250889
1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
CID 19823005
[2-butoxy-3,3,3-trifluoro-1-[6-(4-heptoxyphenyl)pyridazin-3-yl]oxypropyl] propanoate
CID 22913447
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine?
The IUPAC name of 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine (CID 18645450) is 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine.
What is the SMILES notation for 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine?
The canonical SMILES for 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine is CCCCCCCOc1ccc(-c2ccc(OC[C@@H](C)OCCCCCC)nn2)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine?
The InChIKey is RSHLOPYHAUNNON-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-4-6-8-10-12-20-30-24-15-13-23(14-16-24)25-17-18-26(28-27-25)31-21-22(3)29-19-11-9-7-5-2/h13-18,22H,4-12,19-21H2,1-3H3/t22-/m1/s1.
What are the key properties of 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine?
3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine has a molecular weight of 428.62 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine is sourced from PubChem (CID 18645450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).