2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine

C28H35NO — CID 19859603

IUPAC2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
SMILESCCCCCCc1ccc(C(C)c2ccc(-c3ccc(OCCC)cc3)cc2)cn1
InChIInChI=1S/C28H35NO/c1-4-6-7-8-9-27-17-14-26(21-29-27)22(3)23-10-12-24(13-11-23)25-15-18-28(19-16-25)30-20-5-2/h10-19,21-22H,4-9,20H2,1-3H3
InChIKeyQDKVWYALRYVLPR-UHFFFAOYSA-N
MW401.59 g/mol
LogP7.81
Rot. Bonds11

About 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine

2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine (PubChem CID 19859603) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine.

Molecular Properties

Compound Name2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
PubChem CID19859603
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
SMILESCCCCCCc1ccc(C(C)c2ccc(-c3ccc(OCCC)cc3)cc2)cn1
InChIInChI=1S/C28H35NO/c1-4-6-7-8-9-27-17-14-26(21-29-27)22(3)23-10-12-24(13-11-23)25-15-18-28(19-16-25)30-20-5-2/h10-19,21-22H,4-9,20H2,1-3H3
InChIKeyQDKVWYALRYVLPR-UHFFFAOYSA-N
XLogP7.81
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.81
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

5-[1-(4-propoxyphenyl)ethyl]-2-propylpyridine
CID 19859707
5-[1-(4-butoxyphenyl)ethyl]-2-ethylpyridine
CID 19859555
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-decyl-5-[4-(2-methylbutoxy)phenyl]pyridine
CID 19867178
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine
CID 59265403
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 54177725
2-decyl-5-[4-[(2R)-octan-2-yl]oxyphenyl]pyridine
CID 18632504
1-(1-nonoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693595
1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693864
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine?
The IUPAC name of 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine (CID 19859603) is 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine.
What is the SMILES notation for 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine?
The canonical SMILES for 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine is CCCCCCc1ccc(C(C)c2ccc(-c3ccc(OCCC)cc3)cc2)cn1.
What is the InChIKey of 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine?
The InChIKey is QDKVWYALRYVLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO/c1-4-6-7-8-9-27-17-14-26(21-29-27)22(3)23-10-12-24(13-11-23)25-15-18-28(19-16-25)30-20-5-2/h10-19,21-22H,4-9,20H2,1-3H3.
What are the key properties of 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine?
2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine has a molecular weight of 401.59 g/mol, XLogP of 7.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine is sourced from PubChem (CID 19859603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).