4-(5-decylpyrazin-2-yl)-2-octylbenzoate

C29H43N2O2- — CID 23181177

IUPAC4-(5-decylpyrazin-2-yl)-2-octylbenzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)[O-])c(CCCCCCCC)c2)cn1
InChIInChI=1S/C29H44N2O2/c1-3-5-7-9-11-12-14-16-18-26-22-31-28(23-30-26)25-19-20-27(29(32)33)24(21-25)17-15-13-10-8-6-4-2/h19-23H,3-18H2,1-2H3,(H,32,33)/p-1
InChIKeyUYFGXNRPZPMCEJ-UHFFFAOYSA-M
MW451.68 g/mol
LogP7.09
Rot. Bonds18

About 4-(5-decylpyrazin-2-yl)-2-octylbenzoate

4-(5-decylpyrazin-2-yl)-2-octylbenzoate (PubChem CID 23181177) has the molecular formula C29H43N2O2- and a molecular weight of 451.68 g/mol. Its IUPAC name is 4-(5-decylpyrazin-2-yl)-2-octylbenzoate.

Molecular Properties

Compound Name4-(5-decylpyrazin-2-yl)-2-octylbenzoate
PubChem CID23181177
Molecular FormulaC29H43N2O2-
Molecular Weight451.68 g/mol
Exact Mass451.33
IUPAC Name4-(5-decylpyrazin-2-yl)-2-octylbenzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)[O-])c(CCCCCCCC)c2)cn1
InChIInChI=1S/C29H44N2O2/c1-3-5-7-9-11-12-14-16-18-26-22-31-28(23-30-26)25-19-20-27(29(32)33)24(21-25)17-15-13-10-8-6-4-2/h19-23H,3-18H2,1-2H3,(H,32,33)/p-1
InChIKeyUYFGXNRPZPMCEJ-UHFFFAOYSA-M
XLogP7.09
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 57.09
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-octyl-4-(5-pentyl-2-pyridinyl)benzoate
CID 19867210
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
disodium;2-hexadecylterephthalate
CID 101326237
2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid
CID 70441711
2-decyl-5-(3-fluoro-4-hexoxyphenyl)pyrazine
CID 139625367
2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
CID 139625410
2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
CID 139625420
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361

Frequently Asked Questions

What is the IUPAC name of 4-(5-decylpyrazin-2-yl)-2-octylbenzoate?
The IUPAC name of 4-(5-decylpyrazin-2-yl)-2-octylbenzoate (CID 23181177) is 4-(5-decylpyrazin-2-yl)-2-octylbenzoate.
What is the SMILES notation for 4-(5-decylpyrazin-2-yl)-2-octylbenzoate?
The canonical SMILES for 4-(5-decylpyrazin-2-yl)-2-octylbenzoate is CCCCCCCCCCc1cnc(-c2ccc(C(=O)[O-])c(CCCCCCCC)c2)cn1.
What is the InChIKey of 4-(5-decylpyrazin-2-yl)-2-octylbenzoate?
The InChIKey is UYFGXNRPZPMCEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H44N2O2/c1-3-5-7-9-11-12-14-16-18-26-22-31-28(23-30-26)25-19-20-27(29(32)33)24(21-25)17-15-13-10-8-6-4-2/h19-23H,3-18H2,1-2H3,(H,32,33)/p-1.
What are the key properties of 4-(5-decylpyrazin-2-yl)-2-octylbenzoate?
4-(5-decylpyrazin-2-yl)-2-octylbenzoate has a molecular weight of 451.68 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-decylpyrazin-2-yl)-2-octylbenzoate is sourced from PubChem (CID 23181177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).