2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine

C30H48N2O2 — CID 14365796

IUPAC2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine
SMILESCCCCCCCCCCCCOc1ccc(-c2cnc(O[C@@H](C)CCCCCC)cn2)cc1
InChIInChI=1S/C30H48N2O2/c1-4-6-8-10-11-12-13-14-15-17-23-33-28-21-19-27(20-22-28)29-24-32-30(25-31-29)34-26(3)18-16-9-7-5-2/h19-22,24-26H,4-18,23H2,1-3H3/t26-/m0/s1
InChIKeyDSHJYRPABVHSJR-SANMLTNESA-N
MW468.73 g/mol
LogP9.18
Rot. Bonds20

About 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine

2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine (PubChem CID 14365796) has the molecular formula C30H48N2O2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine.

Molecular Properties

Compound Name2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine
PubChem CID14365796
Molecular FormulaC30H48N2O2
Molecular Weight468.73 g/mol
Exact Mass468.37
IUPAC Name2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine
SMILESCCCCCCCCCCCCOc1ccc(-c2cnc(O[C@@H](C)CCCCCC)cn2)cc1
InChIInChI=1S/C30H48N2O2/c1-4-6-8-10-11-12-13-14-15-17-23-33-28-21-19-27(20-22-28)29-24-32-30(25-31-29)34-26(3)18-16-9-7-5-2/h19-22,24-26H,4-18,23H2,1-3H3/t26-/m0/s1
InChIKeyDSHJYRPABVHSJR-SANMLTNESA-N
XLogP9.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 59.18
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

2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
CID 70426320
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
CID 22845778
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
5-(3-fluorodecyl)-2-(4-nonoxyphenyl)pyridine
CID 54366455
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655
5-(2-fluorodecoxy)-2-(4-hexoxyphenyl)pyridine
CID 139772001
5-(2-fluorooctoxy)-2-(4-nonoxyphenyl)pyridine
CID 139772041

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine?
The IUPAC name of 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine (CID 14365796) is 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine.
What is the SMILES notation for 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine?
The canonical SMILES for 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine is CCCCCCCCCCCCOc1ccc(-c2cnc(O[C@@H](C)CCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine?
The InChIKey is DSHJYRPABVHSJR-SANMLTNESA-N. The full InChI is InChI=1S/C30H48N2O2/c1-4-6-8-10-11-12-13-14-15-17-23-33-28-21-19-27(20-22-28)29-24-32-30(25-31-29)34-26(3)18-16-9-7-5-2/h19-22,24-26H,4-18,23H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine?
2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine has a molecular weight of 468.73 g/mol, XLogP of 9.18, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine is sourced from PubChem (CID 14365796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).