[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate

C30H38N2O3 — CID 14086156

IUPAC[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(C)(C)CCCCOc2ccc(CCCCc3ccccc3)cc2)cn1
InChIInChI=1S/C30H38N2O3/c1-24-21-32-28(22-31-24)29(33)35-23-30(2,3)19-9-10-20-34-27-17-15-26(16-18-27)14-8-7-13-25-11-5-4-6-12-25/h4-6,11-12,15-18,21-22H,7-10,13-14,19-20,23H2,1-3H3
InChIKeyMVRMLHYRCMZSKU-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.78
Rot. Bonds14

About [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate

[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate (PubChem CID 14086156) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate
PubChem CID14086156
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(C)(C)CCCCOc2ccc(CCCCc3ccccc3)cc2)cn1
InChIInChI=1S/C30H38N2O3/c1-24-21-32-28(22-31-24)29(33)35-23-30(2,3)19-9-10-20-34-27-17-15-26(16-18-27)14-8-7-13-25-11-5-4-6-12-25/h4-6,11-12,15-18,21-22H,7-10,13-14,19-20,23H2,1-3H3
InChIKeyMVRMLHYRCMZSKU-UHFFFAOYSA-N
XLogP6.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate (CID 14086156) is [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(C)(C)CCCCOc2ccc(CCCCc3ccccc3)cc2)cn1.
What is the InChIKey of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is MVRMLHYRCMZSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-24-21-32-28(22-31-24)29(33)35-23-30(2,3)19-9-10-20-34-27-17-15-26(16-18-27)14-8-7-13-25-11-5-4-6-12-25/h4-6,11-12,15-18,21-22H,7-10,13-14,19-20,23H2,1-3H3.
What are the key properties of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate?
[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 474.65 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 14086156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).