4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one

C20H25ClF3NO2 — CID 22175678

IUPAC4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H25ClF3NO2/c1-5-6-9-27-17-15-10-13(20(22,23)24)7-8-14(15)18(26)25(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12H2,1-4H3
InChIKeyROBYYMSPOKYYMP-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.98
Rot. Bonds6

About 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one

4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 22175678) has the molecular formula C20H25ClF3NO2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one
PubChem CID22175678
Molecular FormulaC20H25ClF3NO2
Molecular Weight403.87 g/mol
Exact Mass403.15
IUPAC Name4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one
SMILESCCCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H25ClF3NO2/c1-5-6-9-27-17-15-10-13(20(22,23)24)7-8-14(15)18(26)25(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12H2,1-4H3
InChIKeyROBYYMSPOKYYMP-UHFFFAOYSA-N
XLogP5.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one (CID 22175678) is 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one is CCCCOc1c(CCl)n(CC(C)(C)C)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is ROBYYMSPOKYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3NO2/c1-5-6-9-27-17-15-10-13(20(22,23)24)7-8-14(15)18(26)25(16(17)11-21)12-19(2,3)4/h7-8,10H,5-6,9,11-12H2,1-4H3.
What are the key properties of 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one?
4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 403.87 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(chloromethyl)-2-(2,2-dimethylpropyl)-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 22175678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).