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

C27H39NO — CID 19859911

IUPAC4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine
SMILESCCCCCOc1ccccc1-c1ccncc1C(C)C1CCC(CCC)CC1
InChIInChI=1S/C27H39NO/c1-4-6-9-19-29-27-12-8-7-11-25(27)24-17-18-28-20-26(24)21(3)23-15-13-22(10-5-2)14-16-23/h7-8,11-12,17-18,20-23H,4-6,9-10,13-16,19H2,1-3H3
InChIKeyJOBUSTVCDYMCPT-UHFFFAOYSA-N
MW393.62 g/mol
LogP8.03
Rot. Bonds10

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

4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine (PubChem CID 19859911) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine.

Molecular Properties

Compound Name4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine
PubChem CID19859911
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine
SMILESCCCCCOc1ccccc1-c1ccncc1C(C)C1CCC(CCC)CC1
InChIInChI=1S/C27H39NO/c1-4-6-9-19-29-27-12-8-7-11-25(27)24-17-18-28-20-26(24)21(3)23-15-13-22(10-5-2)14-16-23/h7-8,11-12,17-18,20-23H,4-6,9-10,13-16,19H2,1-3H3
InChIKeyJOBUSTVCDYMCPT-UHFFFAOYSA-N
XLogP8.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 58.03
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

3-[1-(4-butylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine
CID 19859522
3-[1-(4-ethylcyclohexyl)ethyl]-4-(2-pentoxyphenyl)pyridine
CID 19859532
4-(2-ethoxyphenyl)-3-[1-(4-pentylcyclohexyl)ethyl]pyridine
CID 19859693
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
3-(3-fluorohexyl)-4-(2-hexoxyphenyl)pyridine
CID 19807967
5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-undecoxyphenyl)pyrimidine
CID 19839566
5-(5-cyclopentylpentoxy)-2-[2-[(4-hexylcyclohexyl)methoxy]phenyl]pyrimidine
CID 18660341
1-(4-butylcyclohexyl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 105006471
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
4-butoxy-3-phenylpyridine
CID 91002416

Frequently Asked Questions

What is the IUPAC name of 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine?
The IUPAC name of 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine (CID 19859911) is 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine.
What is the SMILES notation for 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine?
The canonical SMILES for 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine is CCCCCOc1ccccc1-c1ccncc1C(C)C1CCC(CCC)CC1.
What is the InChIKey of 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine?
The InChIKey is JOBUSTVCDYMCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-4-6-9-19-29-27-12-8-7-11-25(27)24-17-18-28-20-26(24)21(3)23-15-13-22(10-5-2)14-16-23/h7-8,11-12,17-18,20-23H,4-6,9-10,13-16,19H2,1-3H3.
What are the key properties of 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine?
4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine has a molecular weight of 393.62 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pentoxyphenyl)-3-[1-(4-propylcyclohexyl)ethyl]pyridine is sourced from PubChem (CID 19859911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).