2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C18H14Cl2FNO4 — CID 46696152

IUPAC2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1CC(C(=O)OCCOc2c(Cl)cccc2Cl)c2ccc(F)cc2N1
InChIInChI=1S/C18H14Cl2FNO4/c19-13-2-1-3-14(20)17(13)25-6-7-26-18(24)12-9-16(23)22-15-8-10(21)4-5-11(12)15/h1-5,8,12H,6-7,9H2,(H,22,23)
InChIKeyORNPUIBLXTXRHH-UHFFFAOYSA-N
MW398.22 g/mol
LogP4.18
Rot. Bonds5

About 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46696152) has the molecular formula C18H14Cl2FNO4 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID46696152
Molecular FormulaC18H14Cl2FNO4
Molecular Weight398.22 g/mol
Exact Mass397.03
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESO=C1CC(C(=O)OCCOc2c(Cl)cccc2Cl)c2ccc(F)cc2N1
InChIInChI=1S/C18H14Cl2FNO4/c19-13-2-1-3-14(20)17(13)25-6-7-26-18(24)12-9-16(23)22-15-8-10(21)4-5-11(12)15/h1-5,8,12H,6-7,9H2,(H,22,23)
InChIKeyORNPUIBLXTXRHH-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46696152) is 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is O=C1CC(C(=O)OCCOc2c(Cl)cccc2Cl)c2ccc(F)cc2N1.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is ORNPUIBLXTXRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FNO4/c19-13-2-1-3-14(20)17(13)25-6-7-26-18(24)12-9-16(23)22-15-8-10(21)4-5-11(12)15/h1-5,8,12H,6-7,9H2,(H,22,23).
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 398.22 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46696152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).