4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

C28H37NO2 — CID 10070722

IUPAC4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2
InChIInChI=1S/C28H37NO2/c1-20(31-17-16-21-10-6-5-7-11-21)25-19-28(2,3)29-26-15-14-22(18-24(25)26)23-12-8-9-13-27(23)30-4/h8-9,12-15,18-21,29H,5-7,10-11,16-17H2,1-4H3
InChIKeyZWZZCNSUUOQZFI-UHFFFAOYSA-N
MW419.61 g/mol
LogP7.33
Rot. Bonds7

About 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (PubChem CID 10070722) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.

Molecular Properties

Compound Name4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
PubChem CID10070722
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2
InChIInChI=1S/C28H37NO2/c1-20(31-17-16-21-10-6-5-7-11-21)25-19-28(2,3)29-26-15-14-22(18-24(25)26)23-12-8-9-13-27(23)30-4/h8-9,12-15,18-21,29H,5-7,10-11,16-17H2,1-4H3
InChIKeyZWZZCNSUUOQZFI-UHFFFAOYSA-N
XLogP7.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The IUPAC name of 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (CID 10070722) is 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.
What is the SMILES notation for 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The canonical SMILES for 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2.
What is the InChIKey of 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The InChIKey is ZWZZCNSUUOQZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-20(31-17-16-21-10-6-5-7-11-21)25-19-28(2,3)29-26-15-14-22(18-24(25)26)23-12-8-9-13-27(23)30-4/h8-9,12-15,18-21,29H,5-7,10-11,16-17H2,1-4H3.
What are the key properties of 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline has a molecular weight of 419.61 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyclohexylethoxy)ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is sourced from PubChem (CID 10070722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).