2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H16BrNO2 — CID 744764

IUPAC2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16BrNO2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h1-8H,9-12H2
InChIKeyWKCVCHQGJXNNQU-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.41
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 744764) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID744764
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16BrNO2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h1-8H,9-12H2
InChIKeyWKCVCHQGJXNNQU-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 744764) is 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(COc1ccc(Br)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is WKCVCHQGJXNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h1-8H,9-12H2.
What are the key properties of 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 346.22 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 744764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).