2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine

C27H41NO — CID 19858643

IUPAC2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
SMILESCCCCCCCOc1ccc(C(C)c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C27H41NO/c1-4-6-8-10-12-14-24-15-20-27(28-22-24)23(3)25-16-18-26(19-17-25)29-21-13-11-9-7-5-2/h15-20,22-23H,4-14,21H2,1-3H3
InChIKeyFARCTXZFEIIVRA-UHFFFAOYSA-N
MW395.63 g/mol
LogP8.10
Rot. Bonds15

About 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine

2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine (PubChem CID 19858643) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine.

Molecular Properties

Compound Name2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
PubChem CID19858643
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
SMILESCCCCCCCOc1ccc(C(C)c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C27H41NO/c1-4-6-8-10-12-14-24-15-20-27(28-22-24)23(3)25-16-18-26(19-17-25)29-21-13-11-9-7-5-2/h15-20,22-23H,4-14,21H2,1-3H3
InChIKeyFARCTXZFEIIVRA-UHFFFAOYSA-N
XLogP8.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 58.10
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-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
CID 19859021
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
CID 19859623
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
CID 19859674
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
CID 19858906
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine?
The IUPAC name of 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine (CID 19858643) is 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine.
What is the SMILES notation for 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine?
The canonical SMILES for 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine is CCCCCCCOc1ccc(C(C)c2ccc(CCCCCCC)cn2)cc1.
What is the InChIKey of 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine?
The InChIKey is FARCTXZFEIIVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO/c1-4-6-8-10-12-14-24-15-20-27(28-22-24)23(3)25-16-18-26(19-17-25)29-21-13-11-9-7-5-2/h15-20,22-23H,4-14,21H2,1-3H3.
What are the key properties of 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine?
2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine has a molecular weight of 395.63 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine is sourced from PubChem (CID 19858643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).