5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine

C23H26N2O — CID 155559786

IUPAC5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine
SMILESCC(C)(C)c1ccc(-c2ccc(OCCCc3ccccn3)nc2)cc1
InChIInChI=1S/C23H26N2O/c1-23(2,3)20-12-9-18(10-13-20)19-11-14-22(25-17-19)26-16-6-8-21-7-4-5-15-24-21/h4-5,7,9-15,17H,6,8,16H2,1-3H3
InChIKeyBCDPPIKOOWMPML-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.45
Rot. Bonds6

About 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine

5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine (PubChem CID 155559786) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine
PubChem CID155559786
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine
SMILESCC(C)(C)c1ccc(-c2ccc(OCCCc3ccccn3)nc2)cc1
InChIInChI=1S/C23H26N2O/c1-23(2,3)20-12-9-18(10-13-20)19-11-14-22(25-17-19)26-16-6-8-21-7-4-5-15-24-21/h4-5,7,9-15,17H,6,8,16H2,1-3H3
InChIKeyBCDPPIKOOWMPML-UHFFFAOYSA-N
XLogP5.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine (CID 155559786) is 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine is CC(C)(C)c1ccc(-c2ccc(OCCCc3ccccn3)nc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine?
The InChIKey is BCDPPIKOOWMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-23(2,3)20-12-9-18(10-13-20)19-11-14-22(25-17-19)26-16-6-8-21-7-4-5-15-24-21/h4-5,7,9-15,17H,6,8,16H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine?
5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine has a molecular weight of 346.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-(3-pyridin-2-ylpropoxy)pyridine is sourced from PubChem (CID 155559786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).