diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate

C16H15F2NO4 — CID 68529569

IUPACdiethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(F)cc2ncccc2c1F
InChIInChI=1S/C16H15F2NO4/c1-3-22-15(20)13(16(21)23-4-2)12-10(17)8-11-9(14(12)18)6-5-7-19-11/h5-8,13H,3-4H2,1-2H3
InChIKeyDQXXWHNPXVQSBG-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.72
Rot. Bonds5

About diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate

diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate (PubChem CID 68529569) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate
PubChem CID68529569
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namediethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(F)cc2ncccc2c1F
InChIInChI=1S/C16H15F2NO4/c1-3-22-15(20)13(16(21)23-4-2)12-10(17)8-11-9(14(12)18)6-5-7-19-11/h5-8,13H,3-4H2,1-2H3
InChIKeyDQXXWHNPXVQSBG-UHFFFAOYSA-N
XLogP2.72
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.72
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 2-(5,7-difluoroquinolin-6-yl)propanedioate?
The IUPAC name of diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate (CID 68529569) is diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate?
The canonical SMILES for diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1c(F)cc2ncccc2c1F.
What is the InChIKey of diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate?
The InChIKey is DQXXWHNPXVQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-3-22-15(20)13(16(21)23-4-2)12-10(17)8-11-9(14(12)18)6-5-7-19-11/h5-8,13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate?
diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate has a molecular weight of 323.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5,7-difluoroquinolin-6-yl)propanedioate is sourced from PubChem (CID 68529569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).