[4-(5-methylpyrazin-2-yl)phenyl] decanoate

C21H28N2O2 — CID 139631159

IUPAC[4-(5-methylpyrazin-2-yl)phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(-c2cnc(C)cn2)cc1
InChIInChI=1S/C21H28N2O2/c1-3-4-5-6-7-8-9-10-21(24)25-19-13-11-18(12-14-19)20-16-22-17(2)15-23-20/h11-16H,3-10H2,1-2H3
InChIKeyDYFOWOZIUJXGMB-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.50
Rot. Bonds10

About [4-(5-methylpyrazin-2-yl)phenyl] decanoate

[4-(5-methylpyrazin-2-yl)phenyl] decanoate (PubChem CID 139631159) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [4-(5-methylpyrazin-2-yl)phenyl] decanoate.

Molecular Properties

Compound Name[4-(5-methylpyrazin-2-yl)phenyl] decanoate
PubChem CID139631159
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[4-(5-methylpyrazin-2-yl)phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(-c2cnc(C)cn2)cc1
InChIInChI=1S/C21H28N2O2/c1-3-4-5-6-7-8-9-10-21(24)25-19-13-11-18(12-14-19)20-16-22-17(2)15-23-20/h11-16H,3-10H2,1-2H3
InChIKeyDYFOWOZIUJXGMB-UHFFFAOYSA-N
XLogP5.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylpyrazin-2-yl)phenyl] decanoate?
The IUPAC name of [4-(5-methylpyrazin-2-yl)phenyl] decanoate (CID 139631159) is [4-(5-methylpyrazin-2-yl)phenyl] decanoate.
What is the SMILES notation for [4-(5-methylpyrazin-2-yl)phenyl] decanoate?
The canonical SMILES for [4-(5-methylpyrazin-2-yl)phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(-c2cnc(C)cn2)cc1.
What is the InChIKey of [4-(5-methylpyrazin-2-yl)phenyl] decanoate?
The InChIKey is DYFOWOZIUJXGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-4-5-6-7-8-9-10-21(24)25-19-13-11-18(12-14-19)20-16-22-17(2)15-23-20/h11-16H,3-10H2,1-2H3.
What are the key properties of [4-(5-methylpyrazin-2-yl)phenyl] decanoate?
[4-(5-methylpyrazin-2-yl)phenyl] decanoate has a molecular weight of 340.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylpyrazin-2-yl)phenyl] decanoate is sourced from PubChem (CID 139631159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).