[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate

C36H50N2O2 — CID 139631207

IUPAC[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
SMILESCCCCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2)cn1
InChIInChI=1S/C36H50N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-33-28-38-35(29-37-33)31-24-26-34(27-25-31)40-36(39)32-22-20-30(21-23-32)18-16-6-4-2/h20-29H,3-19H2,1-2H3
InChIKeyJUZPEEXAIIQYMB-UHFFFAOYSA-N
MW542.81 g/mol
LogP10.34
Rot. Bonds20

About [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate

[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate (PubChem CID 139631207) has the molecular formula C36H50N2O2 and a molecular weight of 542.81 g/mol. Its IUPAC name is [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
PubChem CID139631207
Molecular FormulaC36H50N2O2
Molecular Weight542.81 g/mol
Exact Mass542.39
IUPAC Name[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
SMILESCCCCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2)cn1
InChIInChI=1S/C36H50N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-33-28-38-35(29-37-33)31-24-26-34(27-25-31)40-36(39)32-22-20-30(21-23-32)18-16-6-4-2/h20-29H,3-19H2,1-2H3
InChIKeyJUZPEEXAIIQYMB-UHFFFAOYSA-N
XLogP10.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 510.34
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-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
CID 19859102
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate?
The IUPAC name of [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate (CID 139631207) is [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate is CCCCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2)cn1.
What is the InChIKey of [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate?
The InChIKey is JUZPEEXAIIQYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-33-28-38-35(29-37-33)31-24-26-34(27-25-31)40-36(39)32-22-20-30(21-23-32)18-16-6-4-2/h20-29H,3-19H2,1-2H3.
What are the key properties of [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate?
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate has a molecular weight of 542.81 g/mol, XLogP of 10.34, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate is sourced from PubChem (CID 139631207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).