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

C21H23NO3 — CID 58966955

IUPAC5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(OCCc3ccc(OC)cc3)cccc2c1=O
InChIInChI=1S/C21H23NO3/c1-3-13-22-14-11-18-19(21(22)23)5-4-6-20(18)25-15-12-16-7-9-17(24-2)10-8-16/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyRSWCTZNXSACFAL-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.04
Rot. Bonds7

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

5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one (PubChem CID 58966955) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one
PubChem CID58966955
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(OCCc3ccc(OC)cc3)cccc2c1=O
InChIInChI=1S/C21H23NO3/c1-3-13-22-14-11-18-19(21(22)23)5-4-6-20(18)25-15-12-16-7-9-17(24-2)10-8-16/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyRSWCTZNXSACFAL-UHFFFAOYSA-N
XLogP4.04
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one (CID 58966955) is 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one is CCCn1ccc2c(OCCc3ccc(OC)cc3)cccc2c1=O.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one?
The InChIKey is RSWCTZNXSACFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-13-22-14-11-18-19(21(22)23)5-4-6-20(18)25-15-12-16-7-9-17(24-2)10-8-16/h4-11,14H,3,12-13,15H2,1-2H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one?
5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one has a molecular weight of 337.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethoxy]-2-propylisoquinolin-1-one is sourced from PubChem (CID 58966955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).