ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate

C15H15F2NO3 — CID 947969

IUPACethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H15F2NO3/c1-3-5-18-8-10(15(20)21-4-2)14(19)9-6-11(16)12(17)7-13(9)18/h6-8H,3-5H2,1-2H3
InChIKeyLDEGPVVALUPZEA-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.87
Rot. Bonds4

About ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate

ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate (PubChem CID 947969) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate
PubChem CID947969
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Nameethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H15F2NO3/c1-3-5-18-8-10(15(20)21-4-2)14(19)9-6-11(16)12(17)7-13(9)18/h6-8H,3-5H2,1-2H3
InChIKeyLDEGPVVALUPZEA-UHFFFAOYSA-N
XLogP2.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate (CID 947969) is ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate is CCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate?
The InChIKey is LDEGPVVALUPZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-3-5-18-8-10(15(20)21-4-2)14(19)9-6-11(16)12(17)7-13(9)18/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate?
ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4-oxo-1-propylquinoline-3-carboxylate is sourced from PubChem (CID 947969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).