ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate

C21H21BrFNO4 — CID 66654190

IUPACethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)CBr
InChIInChI=1S/C21H21BrFNO4/c1-2-27-20(26)13-28-18-8-7-15(23)11-17(18)21-16-6-4-3-5-14(16)9-10-24(21)19(25)12-22/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyWUTWBMOHWVPCGC-UHFFFAOYSA-N
MW450.30 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate

ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate (PubChem CID 66654190) has the molecular formula C21H21BrFNO4 and a molecular weight of 450.30 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
PubChem CID66654190
Molecular FormulaC21H21BrFNO4
Molecular Weight450.30 g/mol
Exact Mass449.06
IUPAC Nameethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)CBr
InChIInChI=1S/C21H21BrFNO4/c1-2-27-20(26)13-28-18-8-7-15(23)11-17(18)21-16-6-4-3-5-14(16)9-10-24(21)19(25)12-22/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyWUTWBMOHWVPCGC-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate (CID 66654190) is ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate is CCOC(=O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)CBr.
What is the InChIKey of ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate?
The InChIKey is WUTWBMOHWVPCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO4/c1-2-27-20(26)13-28-18-8-7-15(23)11-17(18)21-16-6-4-3-5-14(16)9-10-24(21)19(25)12-22/h3-8,11,21H,2,9-10,12-13H2,1H3.
What are the key properties of ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate?
ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate has a molecular weight of 450.30 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 66654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).