2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine

C27H41NO3 — CID 153484488

IUPAC2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
SMILESCC(C)(C)OC1CC(Oc2ccc(C#CCCOC3CCC(C(C)(C)C)CC3)nc2)C1
InChIInChI=1S/C27H41NO3/c1-26(2,3)20-10-13-22(14-11-20)29-16-8-7-9-21-12-15-23(19-28-21)30-24-17-25(18-24)31-27(4,5)6/h12,15,19-20,22,24-25H,8,10-11,13-14,16-18H2,1-6H3
InChIKeyQERVKKYGYAKFFF-UHFFFAOYSA-N
MW427.63 g/mol
LogP6.17
Rot. Bonds6

About 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine

2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine (PubChem CID 153484488) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine.

Molecular Properties

Compound Name2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
PubChem CID153484488
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
SMILESCC(C)(C)OC1CC(Oc2ccc(C#CCCOC3CCC(C(C)(C)C)CC3)nc2)C1
InChIInChI=1S/C27H41NO3/c1-26(2,3)20-10-13-22(14-11-20)29-16-8-7-9-21-12-15-23(19-28-21)30-24-17-25(18-24)31-27(4,5)6/h12,15,19-20,22,24-25H,8,10-11,13-14,16-18H2,1-6H3
InChIKeyQERVKKYGYAKFFF-UHFFFAOYSA-N
XLogP6.17
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
The IUPAC name of 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine (CID 153484488) is 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine.
What is the SMILES notation for 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
The canonical SMILES for 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine is CC(C)(C)OC1CC(Oc2ccc(C#CCCOC3CCC(C(C)(C)C)CC3)nc2)C1.
What is the InChIKey of 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
The InChIKey is QERVKKYGYAKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-26(2,3)20-10-13-22(14-11-20)29-16-8-7-9-21-12-15-23(19-28-21)30-24-17-25(18-24)31-27(4,5)6/h12,15,19-20,22,24-25H,8,10-11,13-14,16-18H2,1-6H3.
What are the key properties of 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine has a molecular weight of 427.63 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylcyclohexyl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine is sourced from PubChem (CID 153484488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).