[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate

C24H34N2O2 — CID 18632551

IUPAC[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2cnc(CCCCC)cn2)cc1
InChIInChI=1S/C24H34N2O2/c1-4-6-8-10-11-19(3)28-24(27)21-15-13-20(14-16-21)23-18-25-22(17-26-23)12-9-7-5-2/h13-19H,4-12H2,1-3H3/t19-/m1/s1
InChIKeyCENIJBVEEOXPBV-LJQANCHMSA-N
MW382.55 g/mol
LogP6.39
Rot. Bonds12

About [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate

[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate (PubChem CID 18632551) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
PubChem CID18632551
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2cnc(CCCCC)cn2)cc1
InChIInChI=1S/C24H34N2O2/c1-4-6-8-10-11-19(3)28-24(27)21-15-13-20(14-16-21)23-18-25-22(17-26-23)12-9-7-5-2/h13-19H,4-12H2,1-3H3/t19-/m1/s1
InChIKeyCENIJBVEEOXPBV-LJQANCHMSA-N
XLogP6.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.39
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

octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate
CID 139789920
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 70390908
[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate
CID 139762322

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate (CID 18632551) is [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(-c2cnc(CCCCC)cn2)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate?
The InChIKey is CENIJBVEEOXPBV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-4-6-8-10-11-19(3)28-24(27)21-15-13-20(14-16-21)23-18-25-22(17-26-23)12-9-7-5-2/h13-19H,4-12H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate?
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate has a molecular weight of 382.55 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate is sourced from PubChem (CID 18632551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).