5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine

C30H45NO — CID 139601512

IUPAC5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine
SMILESCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)nc1
InChIInChI=1S/C30H45NO/c1-3-5-7-9-11-23-32-29-21-22-30(31-24-29)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-10-8-6-4-2/h17-22,24-26H,3-16,23H2,1-2H3
InChIKeyBFOGRJHKYSRHIO-UHFFFAOYSA-N
MW435.70 g/mol
LogP9.34
Rot. Bonds14

About 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine

5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine (PubChem CID 139601512) has the molecular formula C30H45NO and a molecular weight of 435.70 g/mol. Its IUPAC name is 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine.

Molecular Properties

Compound Name5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine
PubChem CID139601512
Molecular FormulaC30H45NO
Molecular Weight435.70 g/mol
Exact Mass435.35
IUPAC Name5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine
SMILESCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)nc1
InChIInChI=1S/C30H45NO/c1-3-5-7-9-11-23-32-29-21-22-30(31-24-29)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-10-8-6-4-2/h17-22,24-26H,3-16,23H2,1-2H3
InChIKeyBFOGRJHKYSRHIO-UHFFFAOYSA-N
XLogP9.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 59.34
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

1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine?
The IUPAC name of 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine (CID 139601512) is 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine.
What is the SMILES notation for 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine?
The canonical SMILES for 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine is CCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)nc1.
What is the InChIKey of 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine?
The InChIKey is BFOGRJHKYSRHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO/c1-3-5-7-9-11-23-32-29-21-22-30(31-24-29)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-10-8-6-4-2/h17-22,24-26H,3-16,23H2,1-2H3.
What are the key properties of 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine?
5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine has a molecular weight of 435.70 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 139601512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).