3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine

C28H41NO — CID 19859522

IUPAC3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine
SMILESCCCCCOc1ccccc1-c1ccncc1C(C)C1CCC(CCCC)CC1
InChIInChI=1S/C28H41NO/c1-4-6-10-20-30-28-13-9-8-12-26(28)25-18-19-29-21-27(25)22(3)24-16-14-23(15-17-24)11-7-5-2/h8-9,12-13,18-19,21-24H,4-7,10-11,14-17,20H2,1-3H3
InChIKeySCCOBPVJERVGRZ-UHFFFAOYSA-N
MW407.64 g/mol
LogP8.42
Rot. Bonds11

About 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine

3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine (PubChem CID 19859522) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine.

Molecular Properties

Compound Name3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine
PubChem CID19859522
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Name3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine
SMILESCCCCCOc1ccccc1-c1ccncc1C(C)C1CCC(CCCC)CC1
InChIInChI=1S/C28H41NO/c1-4-6-10-20-30-28-13-9-8-12-26(28)25-18-19-29-21-27(25)22(3)24-16-14-23(15-17-24)11-7-5-2/h8-9,12-13,18-19,21-24H,4-7,10-11,14-17,20H2,1-3H3
InChIKeySCCOBPVJERVGRZ-UHFFFAOYSA-N
XLogP8.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 58.42
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

4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine
CID 19859911
4-(2-ethoxyphenyl)-3-[1-(4-pentylcyclohexyl)ethyl]pyridine
CID 19859693
3-[1-(4-ethylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine
CID 19859532
3-[1-(4-ethylcyclohexyl)ethyl]-4-(2-propoxyphenyl)pyridine
CID 19859536
4-(2-heptylphenyl)-3-[1-(4-octylcyclohexyl)ethyl]pyridine
CID 19859771
4-(2-decoxyphenyl)-3-(3-fluoro-4-methylpentyl)pyridine
CID 19807948
5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-undecoxyphenyl)pyrimidine
CID 19839566
1-(4-butylcyclohexyl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 105006471
3-(3-fluorohexyl)-4-(2-hexoxyphenyl)pyridine
CID 19807967
5-(5-cyclopentylpentoxy)-2-[2-[(4-hexylcyclohexyl)methoxy]phenyl]pyrimidine
CID 18660341
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
4-butoxy-3-phenylpyridine
CID 91002416

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine?
The IUPAC name of 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine (CID 19859522) is 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine.
What is the SMILES notation for 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine?
The canonical SMILES for 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine is CCCCCOc1ccccc1-c1ccncc1C(C)C1CCC(CCCC)CC1.
What is the InChIKey of 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine?
The InChIKey is SCCOBPVJERVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO/c1-4-6-10-20-30-28-13-9-8-12-26(28)25-18-19-29-21-27(25)22(3)24-16-14-23(15-17-24)11-7-5-2/h8-9,12-13,18-19,21-24H,4-7,10-11,14-17,20H2,1-3H3.
What are the key properties of 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine?
3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine has a molecular weight of 407.64 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine is sourced from PubChem (CID 19859522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).