1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid

C16H5F6NO3 — CID 2249523

IUPAC1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(F)c2)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C16H5F6NO3/c17-7-2-1-5(3-8(7)18)23-4-6(16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h1-4H,(H,25,26)
InChIKeyOQSLECJDJPGLAX-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.52
Rot. Bonds2

About 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid

1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 2249523) has the molecular formula C16H5F6NO3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID2249523
Molecular FormulaC16H5F6NO3
Molecular Weight373.21 g/mol
Exact Mass373.02
IUPAC Name1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(F)c2)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C16H5F6NO3/c17-7-2-1-5(3-8(7)18)23-4-6(16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h1-4H,(H,25,26)
InChIKeyOQSLECJDJPGLAX-UHFFFAOYSA-N
XLogP3.52
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid (CID 2249523) is 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)c(F)c2)c2c(F)c(F)c(F)c(F)c2c1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OQSLECJDJPGLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F6NO3/c17-7-2-1-5(3-8(7)18)23-4-6(16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h1-4H,(H,25,26).
What are the key properties of 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid?
1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 373.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 2249523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).