5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one

C18H17NO3 — CID 69345133

IUPAC5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one
SMILESCOc1ccc(CCOc2cccc3c(=O)[nH]ccc23)cc1
InChIInChI=1S/C18H17NO3/c1-21-14-7-5-13(6-8-14)10-12-22-17-4-2-3-16-15(17)9-11-19-18(16)20/h2-9,11H,10,12H2,1H3,(H,19,20)
InChIKeyPPFUOIXXWLJBGQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.16
Rot. Bonds5

About 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one

5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one (PubChem CID 69345133) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one
PubChem CID69345133
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one
SMILESCOc1ccc(CCOc2cccc3c(=O)[nH]ccc23)cc1
InChIInChI=1S/C18H17NO3/c1-21-14-7-5-13(6-8-14)10-12-22-17-4-2-3-16-15(17)9-11-19-18(16)20/h2-9,11H,10,12H2,1H3,(H,19,20)
InChIKeyPPFUOIXXWLJBGQ-UHFFFAOYSA-N
XLogP3.16
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one (CID 69345133) is 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one is COc1ccc(CCOc2cccc3c(=O)[nH]ccc23)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one?
The InChIKey is PPFUOIXXWLJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-14-7-5-13(6-8-14)10-12-22-17-4-2-3-16-15(17)9-11-19-18(16)20/h2-9,11H,10,12H2,1H3,(H,19,20).
What are the key properties of 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one?
5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one has a molecular weight of 295.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethoxy]-2H-isoquinolin-1-one is sourced from PubChem (CID 69345133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).