6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one

C19H24Cl3NO2 — CID 22175176

IUPAC6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one
SMILESCC(C)COc1c(CCl)n(CC(C)(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C19H24Cl3NO2/c1-11(2)9-25-17-12-6-14(21)15(22)7-13(12)18(24)23(16(17)8-20)10-19(3,4)5/h6-7,11H,8-10H2,1-5H3
InChIKeyFXIVKOTVZBPRTJ-UHFFFAOYSA-N
MW404.77 g/mol
LogP6.13
Rot. Bonds5

About 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one

6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one (PubChem CID 22175176) has the molecular formula C19H24Cl3NO2 and a molecular weight of 404.77 g/mol. Its IUPAC name is 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one
PubChem CID22175176
Molecular FormulaC19H24Cl3NO2
Molecular Weight404.77 g/mol
Exact Mass403.09
IUPAC Name6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one
SMILESCC(C)COc1c(CCl)n(CC(C)(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C19H24Cl3NO2/c1-11(2)9-25-17-12-6-14(21)15(22)7-13(12)18(24)23(16(17)8-20)10-19(3,4)5/h6-7,11H,8-10H2,1-5H3
InChIKeyFXIVKOTVZBPRTJ-UHFFFAOYSA-N
XLogP6.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one?
The IUPAC name of 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one (CID 22175176) is 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one.
What is the SMILES notation for 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one?
The canonical SMILES for 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one is CC(C)COc1c(CCl)n(CC(C)(C)C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one?
The InChIKey is FXIVKOTVZBPRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl3NO2/c1-11(2)9-25-17-12-6-14(21)15(22)7-13(12)18(24)23(16(17)8-20)10-19(3,4)5/h6-7,11H,8-10H2,1-5H3.
What are the key properties of 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one?
6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one has a molecular weight of 404.77 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-(chloromethyl)-2-(2,2-dimethylpropyl)-4-(2-methylpropoxy)isoquinolin-1-one is sourced from PubChem (CID 22175176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).