6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one

C18H17NO3 — CID 70719567

IUPAC6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one
SMILESCOc1cccc(OCCc2ccc3c(=O)[nH]ccc3c2)c1
InChIInChI=1S/C18H17NO3/c1-21-15-3-2-4-16(12-15)22-10-8-13-5-6-17-14(11-13)7-9-19-18(17)20/h2-7,9,11-12H,8,10H2,1H3,(H,19,20)
InChIKeyKICPZUBSPVUZKW-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.16
Rot. Bonds5

About 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one

6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one (PubChem CID 70719567) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one
PubChem CID70719567
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one
SMILESCOc1cccc(OCCc2ccc3c(=O)[nH]ccc3c2)c1
InChIInChI=1S/C18H17NO3/c1-21-15-3-2-4-16(12-15)22-10-8-13-5-6-17-14(11-13)7-9-19-18(17)20/h2-7,9,11-12H,8,10H2,1H3,(H,19,20)
InChIKeyKICPZUBSPVUZKW-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 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one (CID 70719567) is 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one is COc1cccc(OCCc2ccc3c(=O)[nH]ccc3c2)c1.
What is the InChIKey of 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one?
The InChIKey is KICPZUBSPVUZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-15-3-2-4-16(12-15)22-10-8-13-5-6-17-14(11-13)7-9-19-18(17)20/h2-7,9,11-12H,8,10H2,1H3,(H,19,20).
What are the key properties of 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one?
6-[2-(3-methoxyphenoxy)ethyl]-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 6-[2-(3-methoxyphenoxy)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 70719567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).