[6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone

C21H21NO2 — CID 11012614

IUPAC[6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
SMILESCC(C)=CCOc1ccc2c(c1)CCN=C2C(=O)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-15(2)11-13-24-18-8-9-19-17(14-18)10-12-22-20(19)21(23)16-6-4-3-5-7-16/h3-9,11,14H,10,12-13H2,1-2H3
InChIKeyLXUKQQFLXRMMNL-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.26
Rot. Bonds5

About [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone

[6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone (PubChem CID 11012614) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
PubChem CID11012614
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name[6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone
SMILESCC(C)=CCOc1ccc2c(c1)CCN=C2C(=O)c1ccccc1
InChIInChI=1S/C21H21NO2/c1-15(2)11-13-24-18-8-9-19-17(14-18)10-12-22-20(19)21(23)16-6-4-3-5-7-16/h3-9,11,14H,10,12-13H2,1-2H3
InChIKeyLXUKQQFLXRMMNL-UHFFFAOYSA-N
XLogP4.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The IUPAC name of [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone (CID 11012614) is [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone is CC(C)=CCOc1ccc2c(c1)CCN=C2C(=O)c1ccccc1.
What is the InChIKey of [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
The InChIKey is LXUKQQFLXRMMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15(2)11-13-24-18-8-9-19-17(14-18)10-12-22-20(19)21(23)16-6-4-3-5-7-16/h3-9,11,14H,10,12-13H2,1-2H3.
What are the key properties of [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone?
[6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone has a molecular weight of 319.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methylbut-2-enoxy)-3,4-dihydroisoquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 11012614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).