5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one

C16H13Cl2NO2 — CID 7385182

IUPAC5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(OCc3ccc(Cl)cc3Cl)cccc21
InChIInChI=1S/C16H13Cl2NO2/c17-11-5-4-10(14(18)8-11)9-21-15-3-1-2-13-12(15)6-7-19-16(13)20/h1-5,8H,6-7,9H2,(H,19,20)
InChIKeyINRONTNYNGIIBZ-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.86
Rot. Bonds3

About 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one

5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 7385182) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID7385182
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(OCc3ccc(Cl)cc3Cl)cccc21
InChIInChI=1S/C16H13Cl2NO2/c17-11-5-4-10(14(18)8-11)9-21-15-3-1-2-13-12(15)6-7-19-16(13)20/h1-5,8H,6-7,9H2,(H,19,20)
InChIKeyINRONTNYNGIIBZ-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dichlorophenyl)methoxy]-2,3-dihydroinden-1-one
CID 60705420
5-(naphthalen-1-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 8670188
4-[(2,4-dichlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
CID 156892033
4-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydroinden-1-one
CID 60705375
5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 129046225
2,4-dichloro-1-[(2-fluorophenoxy)methyl]benzene
CID 60627817
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
4-[[2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetyl]amino]benzamide
CID 7385141
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
5-[(2-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 115982930
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 60880694

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one (CID 7385182) is 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2c(OCc3ccc(Cl)cc3Cl)cccc21.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is INRONTNYNGIIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-11-5-4-10(14(18)8-11)9-21-15-3-1-2-13-12(15)6-7-19-16(13)20/h1-5,8H,6-7,9H2,(H,19,20).
What are the key properties of 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 322.19 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 7385182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).