2-(4-heptylphenyl)-5-propoxypyridine

C21H29NO — CID 19841888

IUPAC2-(4-heptylphenyl)-5-propoxypyridine
SMILESCCCCCCCc1ccc(-c2ccc(OCCC)cn2)cc1
InChIInChI=1S/C21H29NO/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(17-22-21)23-16-4-2/h10-15,17H,3-9,16H2,1-2H3
InChIKeyQYRMQDQFLSIYFX-UHFFFAOYSA-N
MW311.47 g/mol
LogP6.05
Rot. Bonds10

About 2-(4-heptylphenyl)-5-propoxypyridine

2-(4-heptylphenyl)-5-propoxypyridine (PubChem CID 19841888) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-(4-heptylphenyl)-5-propoxypyridine.

Molecular Properties

Compound Name2-(4-heptylphenyl)-5-propoxypyridine
PubChem CID19841888
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-(4-heptylphenyl)-5-propoxypyridine
SMILESCCCCCCCc1ccc(-c2ccc(OCCC)cn2)cc1
InChIInChI=1S/C21H29NO/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(17-22-21)23-16-4-2/h10-15,17H,3-9,16H2,1-2H3
InChIKeyQYRMQDQFLSIYFX-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-octylphenyl)-5-(4-pentoxybutoxy)pyridine
CID 22445600
5-(6-methoxyhexoxy)-2-(4-octylphenyl)pyridine
CID 22445595
5-(5-ethoxypentoxy)-2-(4-nonylphenyl)pyridine
CID 22445574
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylphenyl)-5-propoxypyridine?
The IUPAC name of 2-(4-heptylphenyl)-5-propoxypyridine (CID 19841888) is 2-(4-heptylphenyl)-5-propoxypyridine.
What is the SMILES notation for 2-(4-heptylphenyl)-5-propoxypyridine?
The canonical SMILES for 2-(4-heptylphenyl)-5-propoxypyridine is CCCCCCCc1ccc(-c2ccc(OCCC)cn2)cc1.
What is the InChIKey of 2-(4-heptylphenyl)-5-propoxypyridine?
The InChIKey is QYRMQDQFLSIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(17-22-21)23-16-4-2/h10-15,17H,3-9,16H2,1-2H3.
What are the key properties of 2-(4-heptylphenyl)-5-propoxypyridine?
2-(4-heptylphenyl)-5-propoxypyridine 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 2-(4-heptylphenyl)-5-propoxypyridine is sourced from PubChem (CID 19841888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).