5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine

C31H47NO — CID 19738977

IUPAC5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
SMILESCCCCCCCC1CCC(CCCOc2ccc(-c3ccc(CCCC)cn3)cc2)CC1
InChIInChI=1S/C31H47NO/c1-3-5-7-8-9-12-26-14-16-27(17-15-26)13-10-24-33-30-21-19-29(20-22-30)31-23-18-28(25-32-31)11-6-4-2/h18-23,25-27H,3-17,24H2,1-2H3
InChIKeyJCBXXQRTQRBHES-UHFFFAOYSA-N
MW449.72 g/mol
LogP9.42
Rot. Bonds15

About 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine

5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine (PubChem CID 19738977) has the molecular formula C31H47NO and a molecular weight of 449.72 g/mol. Its IUPAC name is 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine.

Molecular Properties

Compound Name5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
PubChem CID19738977
Molecular FormulaC31H47NO
Molecular Weight449.72 g/mol
Exact Mass449.37
IUPAC Name5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
SMILESCCCCCCCC1CCC(CCCOc2ccc(-c3ccc(CCCC)cn3)cc2)CC1
InChIInChI=1S/C31H47NO/c1-3-5-7-8-9-12-26-14-16-27(17-15-26)13-10-24-33-30-21-19-29(20-22-30)31-23-18-28(25-32-31)11-6-4-2/h18-23,25-27H,3-17,24H2,1-2H3
InChIKeyJCBXXQRTQRBHES-UHFFFAOYSA-N
XLogP9.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 59.42
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-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-hexoxyphenyl)pyridine
CID 18609195
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-(2-methylbutyl)-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyridine
CID 19738774
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine?
The IUPAC name of 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine (CID 19738977) is 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine.
What is the SMILES notation for 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine?
The canonical SMILES for 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine is CCCCCCCC1CCC(CCCOc2ccc(-c3ccc(CCCC)cn3)cc2)CC1.
What is the InChIKey of 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine?
The InChIKey is JCBXXQRTQRBHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO/c1-3-5-7-8-9-12-26-14-16-27(17-15-26)13-10-24-33-30-21-19-29(20-22-30)31-23-18-28(25-32-31)11-6-4-2/h18-23,25-27H,3-17,24H2,1-2H3.
What are the key properties of 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine?
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine has a molecular weight of 449.72 g/mol, XLogP of 9.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine is sourced from PubChem (CID 19738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).