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

C25H28N2O3 — CID 19859590

IUPAC(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCc1ccc(OC(=O)c2cnc(-c3ccc(OCCC)cc3)cn2)cc1
InChIInChI=1S/C25H28N2O3/c1-3-5-6-7-19-8-12-22(13-9-19)30-25(28)24-18-26-23(17-27-24)20-10-14-21(15-11-20)29-16-4-2/h8-15,17-18H,3-7,16H2,1-2H3
InChIKeyIDDZRQUHVKSSLC-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.88
Rot. Bonds10

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

(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate (PubChem CID 19859590) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
PubChem CID19859590
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCc1ccc(OC(=O)c2cnc(-c3ccc(OCCC)cc3)cn2)cc1
InChIInChI=1S/C25H28N2O3/c1-3-5-6-7-19-8-12-22(13-9-19)30-25(28)24-18-26-23(17-27-24)20-10-14-21(15-11-20)29-16-4-2/h8-15,17-18H,3-7,16H2,1-2H3
InChIKeyIDDZRQUHVKSSLC-UHFFFAOYSA-N
XLogP5.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.88
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-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
CID 19859773
(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
CID 19859102
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
CID 70373500
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate (CID 19859590) is (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate is CCCCCc1ccc(OC(=O)c2cnc(-c3ccc(OCCC)cc3)cn2)cc1.
What is the InChIKey of (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate?
The InChIKey is IDDZRQUHVKSSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-5-6-7-19-8-12-22(13-9-19)30-25(28)24-18-26-23(17-27-24)20-10-14-21(15-11-20)29-16-4-2/h8-15,17-18H,3-7,16H2,1-2H3.
What are the key properties of (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate?
(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 19859590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).