2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine

C23H29NO — CID 19985091

IUPAC2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(CC)cc2)nc1
InChIInChI=1S/C23H29NO/c1-3-5-6-7-8-9-18-25-23-17-16-22(24-19-23)15-14-21-12-10-20(4-2)11-13-21/h10-13,16-17,19H,3-9,18H2,1-2H3
InChIKeyXVJYVHAUPRKDBL-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.78
Rot. Bonds9

About 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine

2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine (PubChem CID 19985091) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
PubChem CID19985091
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(CC)cc2)nc1
InChIInChI=1S/C23H29NO/c1-3-5-6-7-8-9-18-25-23-17-16-22(24-19-23)15-14-21-12-10-20(4-2)11-13-21/h10-13,16-17,19H,3-9,18H2,1-2H3
InChIKeyXVJYVHAUPRKDBL-UHFFFAOYSA-N
XLogP5.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.78
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

5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 70383060
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
methyl 6-[2-(5-pentoxy-2-pyridinyl)ethynyl]naphthalene-2-carboxylate
CID 176587072

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine?
The IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine (CID 19985091) is 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine.
What is the SMILES notation for 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine?
The canonical SMILES for 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine is CCCCCCCCOc1ccc(C#Cc2ccc(CC)cc2)nc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine?
The InChIKey is XVJYVHAUPRKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-3-5-6-7-8-9-18-25-23-17-16-22(24-19-23)15-14-21-12-10-20(4-2)11-13-21/h10-13,16-17,19H,3-9,18H2,1-2H3.
What are the key properties of 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine?
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine has a molecular weight of 335.49 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine is sourced from PubChem (CID 19985091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).