4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

C28H30ClNO2 — CID 10072320

IUPAC4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1cccc(Cl)c1)=CC(C)(C)N2
InChIInChI=1S/C28H30ClNO2/c1-19(32-15-14-20-8-7-9-22(29)16-20)25-18-28(2,3)30-26-13-12-21(17-24(25)26)23-10-5-6-11-27(23)31-4/h5-13,16-19,30H,14-15H2,1-4H3
InChIKeyQRCFBGIHXCXGIS-UHFFFAOYSA-N
MW448.01 g/mol
LogP7.25
Rot. Bonds7

About 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (PubChem CID 10072320) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.

Molecular Properties

Compound Name4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
PubChem CID10072320
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1cccc(Cl)c1)=CC(C)(C)N2
InChIInChI=1S/C28H30ClNO2/c1-19(32-15-14-20-8-7-9-22(29)16-20)25-18-28(2,3)30-26-13-12-21(17-24(25)26)23-10-5-6-11-27(23)31-4/h5-13,16-19,30H,14-15H2,1-4H3
InChIKeyQRCFBGIHXCXGIS-UHFFFAOYSA-N
XLogP7.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The IUPAC name of 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (CID 10072320) is 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.
What is the SMILES notation for 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The canonical SMILES for 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(C(C)OCCc1cccc(Cl)c1)=CC(C)(C)N2.
What is the InChIKey of 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The InChIKey is QRCFBGIHXCXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO2/c1-19(32-15-14-20-8-7-9-22(29)16-20)25-18-28(2,3)30-26-13-12-21(17-24(25)26)23-10-5-6-11-27(23)31-4/h5-13,16-19,30H,14-15H2,1-4H3.
What are the key properties of 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline has a molecular weight of 448.01 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is sourced from PubChem (CID 10072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).