2-(4-decoxyphenyl)-6-octylquinoline

C33H47NO — CID 67893738

IUPAC2-(4-decoxyphenyl)-6-octylquinoline
SMILESCCCCCCCCCCOc1ccc(-c2ccc3cc(CCCCCCCC)ccc3n2)cc1
InChIInChI=1S/C33H47NO/c1-3-5-7-9-11-12-14-16-26-35-31-22-19-29(20-23-31)32-25-21-30-27-28(18-24-33(30)34-32)17-15-13-10-8-6-4-2/h18-25,27H,3-17,26H2,1-2H3
InChIKeyWHMISIFCMZOZBT-UHFFFAOYSA-N
MW473.75 g/mol
LogP10.32
Rot. Bonds18

About 2-(4-decoxyphenyl)-6-octylquinoline

2-(4-decoxyphenyl)-6-octylquinoline (PubChem CID 67893738) has the molecular formula C33H47NO and a molecular weight of 473.75 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-6-octylquinoline.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-6-octylquinoline
PubChem CID67893738
Molecular FormulaC33H47NO
Molecular Weight473.75 g/mol
Exact Mass473.37
IUPAC Name2-(4-decoxyphenyl)-6-octylquinoline
SMILESCCCCCCCCCCOc1ccc(-c2ccc3cc(CCCCCCCC)ccc3n2)cc1
InChIInChI=1S/C33H47NO/c1-3-5-7-9-11-12-14-16-26-35-31-22-19-29(20-23-31)32-25-21-30-27-28(18-24-33(30)34-32)17-15-13-10-8-6-4-2/h18-25,27H,3-17,26H2,1-2H3
InChIKeyWHMISIFCMZOZBT-UHFFFAOYSA-N
XLogP10.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 510.32
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-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline
CID 19083556
4-(6-pentylquinolin-2-yl)phenol
CID 135525498
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
6-methoxy-2-(4-propoxyphenyl)quinoline
CID 102441525
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
1-hexoxy-4-pentylbenzene
CID 54277450
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-6-octylquinoline?
The IUPAC name of 2-(4-decoxyphenyl)-6-octylquinoline (CID 67893738) is 2-(4-decoxyphenyl)-6-octylquinoline.
What is the SMILES notation for 2-(4-decoxyphenyl)-6-octylquinoline?
The canonical SMILES for 2-(4-decoxyphenyl)-6-octylquinoline is CCCCCCCCCCOc1ccc(-c2ccc3cc(CCCCCCCC)ccc3n2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-6-octylquinoline?
The InChIKey is WHMISIFCMZOZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO/c1-3-5-7-9-11-12-14-16-26-35-31-22-19-29(20-23-31)32-25-21-30-27-28(18-24-33(30)34-32)17-15-13-10-8-6-4-2/h18-25,27H,3-17,26H2,1-2H3.
What are the key properties of 2-(4-decoxyphenyl)-6-octylquinoline?
2-(4-decoxyphenyl)-6-octylquinoline has a molecular weight of 473.75 g/mol, XLogP of 10.32, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-6-octylquinoline is sourced from PubChem (CID 67893738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).