diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate

C16H18FNO5 — CID 44518074

IUPACdiethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C16H18FNO5/c1-4-22-14(20)16(15(21)23-5-2)9-13(19)18(3)12-7-6-10(17)8-11(12)16/h6-8H,4-5,9H2,1-3H3
InChIKeySDARDVNNSZOINS-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.56
Rot. Bonds4

About diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate

diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate (PubChem CID 44518074) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate
PubChem CID44518074
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namediethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C16H18FNO5/c1-4-22-14(20)16(15(21)23-5-2)9-13(19)18(3)12-7-6-10(17)8-11(12)16/h6-8H,4-5,9H2,1-3H3
InChIKeySDARDVNNSZOINS-UHFFFAOYSA-N
XLogP1.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
The IUPAC name of diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate (CID 44518074) is diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate.
What is the SMILES notation for diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
The canonical SMILES for diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)N(C)c2ccc(F)cc21.
What is the InChIKey of diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
The InChIKey is SDARDVNNSZOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-4-22-14(20)16(15(21)23-5-2)9-13(19)18(3)12-7-6-10(17)8-11(12)16/h6-8H,4-5,9H2,1-3H3.
What are the key properties of diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate?
diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate has a molecular weight of 323.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-fluoro-1-methyl-2-oxo-3H-quinoline-4,4-dicarboxylate is sourced from PubChem (CID 44518074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).