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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Related Compounds

2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56599074
2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66654164
2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653947
2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 87091715
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 141396351
ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate
CID 66654307
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141315170
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330

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).