(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate

C34H46N2O3 — CID 19859773

IUPAC(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O3/c1-3-5-7-9-10-11-12-13-15-25-38-30-23-19-29(20-24-30)32-26-36-33(27-35-32)34(37)39-31-21-17-28(18-22-31)16-14-8-6-4-2/h17-24,26-27H,3-16,25H2,1-2H3
InChIKeyYFOOOIZZFNDGCP-UHFFFAOYSA-N
MW530.75 g/mol
LogP9.40
Rot. Bonds19

About (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate

(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate (PubChem CID 19859773) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
PubChem CID19859773
Molecular FormulaC34H46N2O3
Molecular Weight530.75 g/mol
Exact Mass530.35
IUPAC Name(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate
SMILESCCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O3/c1-3-5-7-9-10-11-12-13-15-25-38-30-23-19-29(20-24-30)32-26-36-33(27-35-32)34(37)39-31-21-17-28(18-22-31)16-14-8-6-4-2/h17-24,26-27H,3-16,25H2,1-2H3
InChIKeyYFOOOIZZFNDGCP-UHFFFAOYSA-N
XLogP9.40
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 59.40
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'}

Analyze (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentylphenyl) 5-(4-heptoxyphenyl)pyrazine-2-carboxylate
CID 19859311
(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-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate (CID 19859773) is (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate is CCCCCCCCCCCOc1ccc(-c2cnc(C(=O)Oc3ccc(CCCCCC)cc3)cn2)cc1.
What is the InChIKey of (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate?
The InChIKey is YFOOOIZZFNDGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-3-5-7-9-10-11-12-13-15-25-38-30-23-19-29(20-24-30)32-26-36-33(27-35-32)34(37)39-31-21-17-28(18-22-31)16-14-8-6-4-2/h17-24,26-27H,3-16,25H2,1-2H3.
What are the key properties of (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate?
(4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate has a molecular weight of 530.75 g/mol, XLogP of 9.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 5-(4-undecoxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 19859773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).