2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H19ClFNO4 — CID 9229503

IUPAC2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C19H19ClFNO4/c1-24-17-7-12-5-6-22(10-13(12)8-18(17)25-2)19(23)11-26-14-3-4-16(21)15(20)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeyPDUNDJYCWBDMHD-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.46
Rot. Bonds5

About 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 9229503) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID9229503
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C19H19ClFNO4/c1-24-17-7-12-5-6-22(10-13(12)8-18(17)25-2)19(23)11-26-14-3-4-16(21)15(20)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeyPDUNDJYCWBDMHD-UHFFFAOYSA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 38447579
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 30045895
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531285
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]oxy]ethanone
CID 90489398
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 9229503) is 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)COc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PDUNDJYCWBDMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c1-24-17-7-12-5-6-22(10-13(12)8-18(17)25-2)19(23)11-26-14-3-4-16(21)15(20)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 379.82 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 9229503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).