8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline

C21H23NO2 — CID 2899461

IUPAC8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline
SMILESCc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1
InChIInChI=1S/C21H23NO2/c1-15-13-16(2)17(3)20(14-15)24-12-6-11-23-19-9-4-7-18-8-5-10-22-21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyMHORRHCMNRESSG-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.01
Rot. Bonds6

About 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline

8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline (PubChem CID 2899461) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline.

Molecular Properties

Compound Name8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline
PubChem CID2899461
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline
SMILESCc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1
InChIInChI=1S/C21H23NO2/c1-15-13-16(2)17(3)20(14-15)24-12-6-11-23-19-9-4-7-18-8-5-10-22-21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyMHORRHCMNRESSG-UHFFFAOYSA-N
XLogP5.01
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline?
The IUPAC name of 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline (CID 2899461) is 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline.
What is the SMILES notation for 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline?
The canonical SMILES for 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline is Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1.
What is the InChIKey of 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline?
The InChIKey is MHORRHCMNRESSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-13-16(2)17(3)20(14-15)24-12-6-11-23-19-9-4-7-18-8-5-10-22-21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3.
What are the key properties of 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline?
8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline has a molecular weight of 321.42 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,3,5-trimethylphenoxy)propoxy]quinoline is sourced from PubChem (CID 2899461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).