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

C17H15BrClNO2 — CID 2185674

IUPAC2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1CCc2ccccc2C1
InChIInChI=1S/C17H15BrClNO2/c18-15-9-14(19)5-6-16(15)22-11-17(21)20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2
InChIKeyUOGXVCWJEWFGBY-UHFFFAOYSA-N
MW380.67 g/mol
LogP4.07
Rot. Bonds3

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

2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2185674) has the molecular formula C17H15BrClNO2 and a molecular weight of 380.67 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2185674
Molecular FormulaC17H15BrClNO2
Molecular Weight380.67 g/mol
Exact Mass379.00
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1CCc2ccccc2C1
InChIInChI=1S/C17H15BrClNO2/c18-15-9-14(19)5-6-16(15)22-11-17(21)20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2
InChIKeyUOGXVCWJEWFGBY-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2185674) is 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(COc1ccc(Cl)cc1Br)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UOGXVCWJEWFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO2/c18-15-9-14(19)5-6-16(15)22-11-17(21)20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 380.67 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2185674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).