[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate

C31H40N2O5 — CID 70426320

IUPAC[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
SMILESCCCCCCCCOc1ccc(OC(=O)Oc2cnc(-c3ccc(OCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O5/c1-3-5-7-9-10-12-22-36-27-17-19-28(20-18-27)37-31(34)38-30-24-32-29(23-33-30)25-13-15-26(16-14-25)35-21-11-8-6-4-2/h13-20,23-24H,3-12,21-22H2,1-2H3
InChIKeyIFZFEFGRAVXJLF-UHFFFAOYSA-N
MW520.67 g/mol
LogP8.42
Rot. Bonds17

About [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate

[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate (PubChem CID 70426320) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate.

Molecular Properties

Compound Name[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
PubChem CID70426320
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
SMILESCCCCCCCCOc1ccc(OC(=O)Oc2cnc(-c3ccc(OCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O5/c1-3-5-7-9-10-12-22-36-27-17-19-28(20-18-27)37-31(34)38-30-24-32-29(23-33-30)25-13-15-26(16-14-25)35-21-11-8-6-4-2/h13-20,23-24H,3-12,21-22H2,1-2H3
InChIKeyIFZFEFGRAVXJLF-UHFFFAOYSA-N
XLogP8.42
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
CID 19859773
2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine
CID 14365796
[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
CID 70373500
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 22860528
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503

Frequently Asked Questions

What is the IUPAC name of [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate?
The IUPAC name of [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate (CID 70426320) is [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate.
What is the SMILES notation for [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate?
The canonical SMILES for [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate is CCCCCCCCOc1ccc(OC(=O)Oc2cnc(-c3ccc(OCCCCCC)cc3)cn2)cc1.
What is the InChIKey of [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate?
The InChIKey is IFZFEFGRAVXJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-3-5-7-9-10-12-22-36-27-17-19-28(20-18-27)37-31(34)38-30-24-32-29(23-33-30)25-13-15-26(16-14-25)35-21-11-8-6-4-2/h13-20,23-24H,3-12,21-22H2,1-2H3.
What are the key properties of [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate?
[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate has a molecular weight of 520.67 g/mol, XLogP of 8.42, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate is sourced from PubChem (CID 70426320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).