5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine

C25H33NO — CID 19983962

IUPAC5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
SMILESCCCCCCCOc1ccc(C#Cc2ccc(CCCCC)cc2)nc1
InChIInChI=1S/C25H33NO/c1-3-5-7-8-10-20-27-25-19-18-24(26-21-25)17-16-23-14-12-22(13-15-23)11-9-6-4-2/h12-15,18-19,21H,3-11,20H2,1-2H3
InChIKeyWKRXZXVCHDGPLN-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.56
Rot. Bonds11

About 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine

5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine (PubChem CID 19983962) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
PubChem CID19983962
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
SMILESCCCCCCCOc1ccc(C#Cc2ccc(CCCCC)cc2)nc1
InChIInChI=1S/C25H33NO/c1-3-5-7-8-10-20-27-25-19-18-24(26-21-25)17-16-23-14-12-22(13-15-23)11-9-6-4-2/h12-15,18-19,21H,3-11,20H2,1-2H3
InChIKeyWKRXZXVCHDGPLN-UHFFFAOYSA-N
XLogP6.56
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
1-hexoxy-4-pentylbenzene
CID 54277450
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine?
The IUPAC name of 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine (CID 19983962) is 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine.
What is the SMILES notation for 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine?
The canonical SMILES for 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine is CCCCCCCOc1ccc(C#Cc2ccc(CCCCC)cc2)nc1.
What is the InChIKey of 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine?
The InChIKey is WKRXZXVCHDGPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO/c1-3-5-7-8-10-20-27-25-19-18-24(26-21-25)17-16-23-14-12-22(13-15-23)11-9-6-4-2/h12-15,18-19,21H,3-11,20H2,1-2H3.
What are the key properties of 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine?
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine has a molecular weight of 363.55 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine is sourced from PubChem (CID 19983962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).