3-butoxy-2-(4-hexylphenyl)pyridine

C21H29NO — CID 19841922

IUPAC3-butoxy-2-(4-hexylphenyl)pyridine
SMILESCCCCCCc1ccc(-c2ncccc2OCCCC)cc1
InChIInChI=1S/C21H29NO/c1-3-5-7-8-10-18-12-14-19(15-13-18)21-20(11-9-16-22-21)23-17-6-4-2/h9,11-16H,3-8,10,17H2,1-2H3
InChIKeyPWZVDFOXIWIERV-UHFFFAOYSA-N
MW311.47 g/mol
LogP6.05
Rot. Bonds10

About 3-butoxy-2-(4-hexylphenyl)pyridine

3-butoxy-2-(4-hexylphenyl)pyridine (PubChem CID 19841922) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-butoxy-2-(4-hexylphenyl)pyridine.

Molecular Properties

Compound Name3-butoxy-2-(4-hexylphenyl)pyridine
PubChem CID19841922
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3-butoxy-2-(4-hexylphenyl)pyridine
SMILESCCCCCCc1ccc(-c2ncccc2OCCCC)cc1
InChIInChI=1S/C21H29NO/c1-3-5-7-8-10-18-12-14-19(15-13-18)21-20(11-9-16-22-21)23-17-6-4-2/h9,11-16H,3-8,10,17H2,1-2H3
InChIKeyPWZVDFOXIWIERV-UHFFFAOYSA-N
XLogP6.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-hexylphenyl)phenyl]pyrimidine
CID 57180081
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-hexoxy-4-pentylbenzene
CID 54277450
2,3-didecoxypyridine
CID 151922374
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-pentadecyl-4-phenylbenzene
CID 57166115
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-[4-(4-butylphenyl)phenyl]pyrimidine
CID 57129115
3-methoxy-2-octylpyridine
CID 102048148
1-butyl-4-nonylbenzene
CID 59545302
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-(4-hexylphenyl)pyridine?
The IUPAC name of 3-butoxy-2-(4-hexylphenyl)pyridine (CID 19841922) is 3-butoxy-2-(4-hexylphenyl)pyridine.
What is the SMILES notation for 3-butoxy-2-(4-hexylphenyl)pyridine?
The canonical SMILES for 3-butoxy-2-(4-hexylphenyl)pyridine is CCCCCCc1ccc(-c2ncccc2OCCCC)cc1.
What is the InChIKey of 3-butoxy-2-(4-hexylphenyl)pyridine?
The InChIKey is PWZVDFOXIWIERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-5-7-8-10-18-12-14-19(15-13-18)21-20(11-9-16-22-21)23-17-6-4-2/h9,11-16H,3-8,10,17H2,1-2H3.
What are the key properties of 3-butoxy-2-(4-hexylphenyl)pyridine?
3-butoxy-2-(4-hexylphenyl)pyridine has a molecular weight of 311.47 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-(4-hexylphenyl)pyridine is sourced from PubChem (CID 19841922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).