(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate

C29H36N2O3 — CID 19859311

IUPAC(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O3/c1-3-5-7-8-10-20-33-25-18-14-24(15-19-25)27-21-31-28(22-30-27)29(32)34-26-16-12-23(13-17-26)11-9-6-4-2/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeyQXVGHJNDINCECH-UHFFFAOYSA-N
MW460.62 g/mol
LogP7.44
Rot. Bonds14

About (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate

(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate (PubChem CID 19859311) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
PubChem CID19859311
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O3/c1-3-5-7-8-10-20-33-25-18-14-24(15-19-25)27-21-31-28(22-30-27)29(32)34-26-16-12-23(13-17-26)11-9-6-4-2/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeyQXVGHJNDINCECH-UHFFFAOYSA-N
XLogP7.44
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 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-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate (CID 19859311) is (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate is CCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCC)cc3)cn2)cc1.
What is the InChIKey of (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate?
The InChIKey is QXVGHJNDINCECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-3-5-7-8-10-20-33-25-18-14-24(15-19-25)27-21-31-28(22-30-27)29(32)34-26-16-12-23(13-17-26)11-9-6-4-2/h12-19,21-22H,3-11,20H2,1-2H3.
What are the key properties of (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate?
(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 19859311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).