2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine

C30H39NO — CID 19842054

IUPAC2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(CCc3ccc(OCCCC)cc3)cc2)nc1
InChIInChI=1S/C30H39NO/c1-3-5-7-8-9-10-27-17-22-30(31-24-27)28-18-13-25(14-19-28)11-12-26-15-20-29(21-16-26)32-23-6-4-2/h13-22,24H,3-12,23H2,1-2H3
InChIKeyCPDUDYMDLDRNPO-UHFFFAOYSA-N
MW429.65 g/mol
LogP8.23
Rot. Bonds14

About 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine

2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine (PubChem CID 19842054) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine.

Molecular Properties

Compound Name2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
PubChem CID19842054
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC Name2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(CCc3ccc(OCCCC)cc3)cc2)nc1
InChIInChI=1S/C30H39NO/c1-3-5-7-8-9-10-27-17-22-30(31-24-27)28-18-13-25(14-19-28)11-12-26-15-20-29(21-16-26)32-23-6-4-2/h13-22,24H,3-12,23H2,1-2H3
InChIKeyCPDUDYMDLDRNPO-UHFFFAOYSA-N
XLogP8.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 58.23
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-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
2-(4-heptylphenyl)-5-propoxypyridine
CID 19841888
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine?
The IUPAC name of 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine (CID 19842054) is 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine.
What is the SMILES notation for 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine?
The canonical SMILES for 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine is CCCCCCCc1ccc(-c2ccc(CCc3ccc(OCCCC)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine?
The InChIKey is CPDUDYMDLDRNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO/c1-3-5-7-8-9-10-27-17-22-30(31-24-27)28-18-13-25(14-19-28)11-12-26-15-20-29(21-16-26)32-23-6-4-2/h13-22,24H,3-12,23H2,1-2H3.
What are the key properties of 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine?
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine has a molecular weight of 429.65 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine is sourced from PubChem (CID 19842054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).