2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine

C30H33N3O2 — CID 22412778

IUPAC2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCc4ccccc4)cc3)cn2)cn1
InChIInChI=1S/C30H33N3O2/c1-2-3-4-5-6-10-19-34-30-18-15-26(20-33-30)29-22-31-28(21-32-29)25-13-16-27(17-14-25)35-23-24-11-8-7-9-12-24/h7-9,11-18,20-22H,2-6,10,19,23H2,1H3
InChIKeyXAICIJYTVUFWCH-UHFFFAOYSA-N
MW467.61 g/mol
LogP7.52
Rot. Bonds13

About 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine

2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine (PubChem CID 22412778) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine.

Molecular Properties

Compound Name2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine
PubChem CID22412778
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCc4ccccc4)cc3)cn2)cn1
InChIInChI=1S/C30H33N3O2/c1-2-3-4-5-6-10-19-34-30-18-15-26(20-33-30)29-22-31-28(21-32-29)25-13-16-27(17-14-25)35-23-24-11-8-7-9-12-24/h7-9,11-18,20-22H,2-6,10,19,23H2,1H3
InChIKeyXAICIJYTVUFWCH-UHFFFAOYSA-N
XLogP7.52
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.52
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

2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-(4-butoxybutoxy)-5-[6-(4-butoxybutoxy)-3-pyridinyl]pyrazine
CID 22412891
2-(4-butoxyphenyl)-5-[(4-propylphenyl)methoxy]pyrazine
CID 19859377
phenoxymethylbenzene;tetradecane
CID 175006528
2-[(4-pentylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859086
2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
CID 19386221
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
CID 70426320
2-[(4-butylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859908
[5-(6-butoxy-3-pyridinyl)pyrazin-2-yl]hydrazine
CID 162702786

Frequently Asked Questions

What is the IUPAC name of 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine?
The IUPAC name of 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine (CID 22412778) is 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine.
What is the SMILES notation for 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine?
The canonical SMILES for 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine is CCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCc4ccccc4)cc3)cn2)cn1.
What is the InChIKey of 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine?
The InChIKey is XAICIJYTVUFWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-2-3-4-5-6-10-19-34-30-18-15-26(20-33-30)29-22-31-28(21-32-29)25-13-16-27(17-14-25)35-23-24-11-8-7-9-12-24/h7-9,11-18,20-22H,2-6,10,19,23H2,1H3.
What are the key properties of 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine?
2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine has a molecular weight of 467.61 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine is sourced from PubChem (CID 22412778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).