7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one

C17H21Cl2NO2 — CID 125451300

IUPAC7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCCl)cc2n1CCCCCl
InChIInChI=1S/C17H21Cl2NO2/c18-9-1-3-11-20-16-13-15(22-12-4-2-10-19)7-5-14(16)6-8-17(20)21/h5-8,13H,1-4,9-12H2
InChIKeyKKBIONMUIMPJFQ-UHFFFAOYSA-N
MW342.27 g/mol
LogP4.42
Rot. Bonds9

About 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one

7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one (PubChem CID 125451300) has the molecular formula C17H21Cl2NO2 and a molecular weight of 342.27 g/mol. Its IUPAC name is 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one.

Molecular Properties

Compound Name7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one
PubChem CID125451300
Molecular FormulaC17H21Cl2NO2
Molecular Weight342.27 g/mol
Exact Mass341.09
IUPAC Name7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCCl)cc2n1CCCCCl
InChIInChI=1S/C17H21Cl2NO2/c18-9-1-3-11-20-16-13-15(22-12-4-2-10-19)7-5-14(16)6-8-17(20)21/h5-8,13H,1-4,9-12H2
InChIKeyKKBIONMUIMPJFQ-UHFFFAOYSA-N
XLogP4.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.42
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 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one?
The IUPAC name of 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one (CID 125451300) is 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one.
What is the SMILES notation for 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one?
The canonical SMILES for 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one is O=c1ccc2ccc(OCCCCCl)cc2n1CCCCCl.
What is the InChIKey of 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one?
The InChIKey is KKBIONMUIMPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO2/c18-9-1-3-11-20-16-13-15(22-12-4-2-10-19)7-5-14(16)6-8-17(20)21/h5-8,13H,1-4,9-12H2.
What are the key properties of 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one?
7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one has a molecular weight of 342.27 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobutoxy)-1-(4-chlorobutyl)quinolin-2-one is sourced from PubChem (CID 125451300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).