2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine

C39H49NO3 — CID 59265403

IUPAC2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine
SMILESCCCCCOc1ccc(CCCCc2ccc(OCCCCCCOc3ccc(-c4ccc(C)cc4)cc3)cc2)nc1
InChIInChI=1S/C39H49NO3/c1-3-4-9-28-43-39-27-22-36(40-31-39)13-8-7-12-33-16-23-37(24-17-33)41-29-10-5-6-11-30-42-38-25-20-35(21-26-38)34-18-14-32(2)15-19-34/h14-27,31H,3-13,28-30H2,1-2H3
InChIKeyGVCRIJMYLSIUEJ-UHFFFAOYSA-N
MW579.83 g/mol
LogP10.21
Rot. Bonds20

About 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine

2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine (PubChem CID 59265403) has the molecular formula C39H49NO3 and a molecular weight of 579.83 g/mol. Its IUPAC name is 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine.

Molecular Properties

Compound Name2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine
PubChem CID59265403
Molecular FormulaC39H49NO3
Molecular Weight579.83 g/mol
Exact Mass579.37
IUPAC Name2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine
SMILESCCCCCOc1ccc(CCCCc2ccc(OCCCCCCOc3ccc(-c4ccc(C)cc4)cc3)cc2)nc1
InChIInChI=1S/C39H49NO3/c1-3-4-9-28-43-39-27-22-36(40-31-39)13-8-7-12-33-16-23-37(24-17-33)41-29-10-5-6-11-30-42-38-25-20-35(21-26-38)34-18-14-32(2)15-19-34/h14-27,31H,3-13,28-30H2,1-2H3
InChIKeyGVCRIJMYLSIUEJ-UHFFFAOYSA-N
XLogP10.21
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 54177725
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
1-hexoxy-4-pentylbenzene
CID 54277450
5-[2-(4-hexoxyphenyl)ethyl]-2-propylpyridine
CID 54046063
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine
CID 139617180
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine?
The IUPAC name of 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine (CID 59265403) is 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine.
What is the SMILES notation for 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine?
The canonical SMILES for 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine is CCCCCOc1ccc(CCCCc2ccc(OCCCCCCOc3ccc(-c4ccc(C)cc4)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine?
The InChIKey is GVCRIJMYLSIUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO3/c1-3-4-9-28-43-39-27-22-36(40-31-39)13-8-7-12-33-16-23-37(24-17-33)41-29-10-5-6-11-30-42-38-25-20-35(21-26-38)34-18-14-32(2)15-19-34/h14-27,31H,3-13,28-30H2,1-2H3.
What are the key properties of 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine?
2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine has a molecular weight of 579.83 g/mol, XLogP of 10.21, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine is sourced from PubChem (CID 59265403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).