[2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate

C17H15NO2 — CID 71485353

IUPAC[2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=NCCc2ccccc21
InChIInChI=1S/C17H15NO2/c1-12(19)20-16-9-5-4-8-15(16)17-14-7-3-2-6-13(14)10-11-18-17/h2-9H,10-11H2,1H3
InChIKeyQIBKONNGJZPCCM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.01
Rot. Bonds2

About [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate

[2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate (PubChem CID 71485353) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate
PubChem CID71485353
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name[2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=NCCc2ccccc21
InChIInChI=1S/C17H15NO2/c1-12(19)20-16-9-5-4-8-15(16)17-14-7-3-2-6-13(14)10-11-18-17/h2-9H,10-11H2,1H3
InChIKeyQIBKONNGJZPCCM-UHFFFAOYSA-N
XLogP3.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate?
The IUPAC name of [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate (CID 71485353) is [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate.
What is the SMILES notation for [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate?
The canonical SMILES for [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate is CC(=O)Oc1ccccc1C1=NCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate?
The InChIKey is QIBKONNGJZPCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-12(19)20-16-9-5-4-8-15(16)17-14-7-3-2-6-13(14)10-11-18-17/h2-9H,10-11H2,1H3.
What are the key properties of [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate?
[2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate has a molecular weight of 265.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroisoquinolin-1-yl)phenyl] acetate is sourced from PubChem (CID 71485353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).