4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one

C17H20Cl3NO2 — CID 22175253

IUPAC4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one
SMILESCCCCOc1c(CCl)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H20Cl3NO2/c1-4-5-6-23-16-11-7-13(19)14(20)8-12(11)17(22)21(10(2)3)15(16)9-18/h7-8,10H,4-6,9H2,1-3H3
InChIKeyFNOPLEZFENSGIK-UHFFFAOYSA-N
MW376.71 g/mol
LogP5.81
Rot. Bonds6

About 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one

4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one (PubChem CID 22175253) has the molecular formula C17H20Cl3NO2 and a molecular weight of 376.71 g/mol. Its IUPAC name is 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one
PubChem CID22175253
Molecular FormulaC17H20Cl3NO2
Molecular Weight376.71 g/mol
Exact Mass375.06
IUPAC Name4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one
SMILESCCCCOc1c(CCl)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H20Cl3NO2/c1-4-5-6-23-16-11-7-13(19)14(20)8-12(11)17(22)21(10(2)3)15(16)9-18/h7-8,10H,4-6,9H2,1-3H3
InChIKeyFNOPLEZFENSGIK-UHFFFAOYSA-N
XLogP5.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.71
LogP ≤ 55.81
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-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one (CID 22175253) is 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one is CCCCOc1c(CCl)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one?
The InChIKey is FNOPLEZFENSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3NO2/c1-4-5-6-23-16-11-7-13(19)14(20)8-12(11)17(22)21(10(2)3)15(16)9-18/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one?
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one has a molecular weight of 376.71 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6,7-dichloro-3-(chloromethyl)-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 22175253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).