(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate

C37H52N2O4 — CID 15919171

IUPAC(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(OCCCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C37H52N2O4/c1-3-5-7-9-11-12-13-14-16-18-27-41-32-21-19-31(20-22-32)35-29-39-36(30-38-35)37(40)43-34-25-23-33(24-26-34)42-28-17-15-10-8-6-4-2/h19-26,29-30H,3-18,27-28H2,1-2H3
InChIKeyKOABUBFNQWZOEY-UHFFFAOYSA-N
MW588.83 g/mol
LogP10.40
Rot. Bonds23

About (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate

(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate (PubChem CID 15919171) has the molecular formula C37H52N2O4 and a molecular weight of 588.83 g/mol. Its IUPAC name is (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
PubChem CID15919171
Molecular FormulaC37H52N2O4
Molecular Weight588.83 g/mol
Exact Mass588.39
IUPAC Name(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(OCCCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C37H52N2O4/c1-3-5-7-9-11-12-13-14-16-18-27-41-32-21-19-31(20-22-32)35-29-39-36(30-38-35)37(40)43-34-25-23-33(24-26-34)42-28-17-15-10-8-6-4-2/h19-26,29-30H,3-18,27-28H2,1-2H3
InChIKeyKOABUBFNQWZOEY-UHFFFAOYSA-N
XLogP10.40
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
CID 19859773
(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
CID 19859590
(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
CID 19859102
[4-[(2R)-4-ethoxy-4-oxobutan-2-yl]oxycarbonylphenyl] 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 54220199
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
CID 70426320
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
CID 100960851

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate (CID 15919171) is (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate is CCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(OCCCCCCCC)cc3)cn2)cc1.
What is the InChIKey of (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
The InChIKey is KOABUBFNQWZOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O4/c1-3-5-7-9-11-12-13-14-16-18-27-41-32-21-19-31(20-22-32)35-29-39-36(30-38-35)37(40)43-34-25-23-33(24-26-34)42-28-17-15-10-8-6-4-2/h19-26,29-30H,3-18,27-28H2,1-2H3.
What are the key properties of (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate?
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate has a molecular weight of 588.83 g/mol, XLogP of 10.40, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 15919171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).