(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate

C36H50N2O2 — CID 19859102

IUPAC(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCCc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C36H50N2O2/c1-3-5-7-9-10-11-12-13-15-17-18-30-20-24-32(25-21-30)34-28-38-35(29-37-34)36(39)40-33-26-22-31(23-27-33)19-16-14-8-6-4-2/h20-29H,3-19H2,1-2H3
InChIKeyDFIDYTBEUYGDJJ-UHFFFAOYSA-N
MW542.81 g/mol
LogP10.34
Rot. Bonds20

About (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate

(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate (PubChem CID 19859102) has the molecular formula C36H50N2O2 and a molecular weight of 542.81 g/mol. Its IUPAC name is (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
PubChem CID19859102
Molecular FormulaC36H50N2O2
Molecular Weight542.81 g/mol
Exact Mass542.39
IUPAC Name(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCCc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C36H50N2O2/c1-3-5-7-9-10-11-12-13-15-17-18-30-20-24-32(25-21-30)34-28-38-35(29-37-34)36(39)40-33-26-22-31(23-27-33)19-16-14-8-6-4-2/h20-29H,3-19H2,1-2H3
InChIKeyDFIDYTBEUYGDJJ-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-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
CID 19859773
(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
CID 19859590
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
(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-octylbenzoate
CID 139624169
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate?
The IUPAC name of (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate (CID 19859102) is (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate is CCCCCCCCCCCCc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCCCC)cc3)cn2)cc1.
What is the InChIKey of (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate?
The InChIKey is DFIDYTBEUYGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O2/c1-3-5-7-9-10-11-12-13-15-17-18-30-20-24-32(25-21-30)34-28-38-35(29-37-34)36(39)40-33-26-22-31(23-27-33)19-16-14-8-6-4-2/h20-29H,3-19H2,1-2H3.
What are the key properties of (4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate?
(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate 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-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 19859102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).