2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H19ClFNO2 — CID 141396351

IUPAC2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1CCc2ccccc2C1c1cccc(F)c1
InChIInChI=1S/C23H19ClFNO2/c24-20-10-3-4-11-21(20)28-15-22(27)26-13-12-16-6-1-2-9-19(16)23(26)17-7-5-8-18(25)14-17/h1-11,14,23H,12-13,15H2
InChIKeyCFXVFBYJBLZPCV-UHFFFAOYSA-N
MW395.86 g/mol
LogP5.03
Rot. Bonds4

About 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 141396351) has the molecular formula C23H19ClFNO2 and a molecular weight of 395.86 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID141396351
Molecular FormulaC23H19ClFNO2
Molecular Weight395.86 g/mol
Exact Mass395.11
IUPAC Name2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1CCc2ccccc2C1c1cccc(F)c1
InChIInChI=1S/C23H19ClFNO2/c24-20-10-3-4-11-21(20)28-15-22(27)26-13-12-16-6-1-2-9-19(16)23(26)17-7-5-8-18(25)14-17/h1-11,14,23H,12-13,15H2
InChIKeyCFXVFBYJBLZPCV-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396673
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 141315133
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
CID 66654190
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56599074
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92769029

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 141396351) is 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(COc1ccccc1Cl)N1CCc2ccccc2C1c1cccc(F)c1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is CFXVFBYJBLZPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO2/c24-20-10-3-4-11-21(20)28-15-22(27)26-13-12-16-6-1-2-9-19(16)23(26)17-7-5-8-18(25)14-17/h1-11,14,23H,12-13,15H2.
What are the key properties of 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 395.86 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 141396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).