6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid

C17H19F2NO6 — CID 139765993

IUPAC6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOC(C)OCCOCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C17H19F2NO6/c1-10(24-2)26-6-5-25-4-3-20-9-12(17(22)23)16(21)11-7-13(18)14(19)8-15(11)20/h7-10H,3-6H2,1-2H3,(H,22,23)
InChIKeyKJICOBHMDUYYDE-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.00
Rot. Bonds9

About 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid

6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 139765993) has the molecular formula C17H19F2NO6 and a molecular weight of 371.34 g/mol. Its IUPAC name is 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID139765993
Molecular FormulaC17H19F2NO6
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOC(C)OCCOCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C17H19F2NO6/c1-10(24-2)26-6-5-25-4-3-20-9-12(17(22)23)16(21)11-7-13(18)14(19)8-15(11)20/h7-10H,3-6H2,1-2H3,(H,22,23)
InChIKeyKJICOBHMDUYYDE-UHFFFAOYSA-N
XLogP2.00
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid
CID 139766010
7-chloro-6-fluoro-1-[2-(1-methoxyethoxy)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139766013
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59822007
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957353
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid (CID 139765993) is 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid is COC(C)OCCOCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KJICOBHMDUYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO6/c1-10(24-2)26-6-5-25-4-3-20-9-12(17(22)23)16(21)11-7-13(18)14(19)8-15(11)20/h7-10H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid?
6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139765993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).