6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline

C28H30FNO2 — CID 10388043

IUPAC6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline
SMILESCOc1ccc(F)cc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C28H30FNO2/c1-19(32-15-14-20-8-6-5-7-9-20)25-18-28(2,3)30-26-12-10-21(16-24(25)26)23-17-22(29)11-13-27(23)31-4/h5-13,16-19,30H,14-15H2,1-4H3
InChIKeyIRNANWRMLGUTHL-UHFFFAOYSA-N
MW431.55 g/mol
LogP6.74
Rot. Bonds7

About 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline

6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline (PubChem CID 10388043) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline
PubChem CID10388043
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Name6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline
SMILESCOc1ccc(F)cc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C28H30FNO2/c1-19(32-15-14-20-8-6-5-7-9-20)25-18-28(2,3)30-26-12-10-21(16-24(25)26)23-17-22(29)11-13-27(23)31-4/h5-13,16-19,30H,14-15H2,1-4H3
InChIKeyIRNANWRMLGUTHL-UHFFFAOYSA-N
XLogP6.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline?
The IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline (CID 10388043) is 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline.
What is the SMILES notation for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline?
The canonical SMILES for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline is COc1ccc(F)cc1-c1ccc2c(c1)C(C(C)OCCc1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline?
The InChIKey is IRNANWRMLGUTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-19(32-15-14-20-8-6-5-7-9-20)25-18-28(2,3)30-26-12-10-21(16-24(25)26)23-17-22(29)11-13-27(23)31-4/h5-13,16-19,30H,14-15H2,1-4H3.
What are the key properties of 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline?
6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline has a molecular weight of 431.55 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-[1-(2-phenylethoxy)ethyl]-1H-quinoline is sourced from PubChem (CID 10388043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).