2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid

C29H25F4N3O6 — CID 139205070

About 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid

2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid (PubChem CID 139205070) has the molecular formula C29H25F4N3O6 and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
• PubChem CID: 139205070
• Molecular Formula: C29H25F4N3O6
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.17
• IUPAC Name: 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21.O=C(O)c1cc(-c2c(F)cc(F)cc2F)ccc1[O-]
• InChI: InChI=1S/C16H18FN3O3.C13H7F3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;14-7-4-9(15)12(10(16)5-7)6-1-2-11(17)8(3-6)13(18)19/h7-9,18H,2-6H2,1H3,(H,22,23);1-5,17H,(H,18,19)
• InChIKey: MZRVNNGKYWDQGN-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 139.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?

The IUPAC name of 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid (CID 139205070) is 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid.

What is the SMILES notation for 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?

The canonical SMILES for 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21.O=C(O)c1cc(-c2c(F)cc(F)cc2F)ccc1[O-].

What is the InChIKey of 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?

The InChIKey is MZRVNNGKYWDQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3.C13H7F3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;14-7-4-9(15)12(10(16)5-7)6-1-2-11(17)8(3-6)13(18)19/h7-9,18H,2-6H2,1H3,(H,22,23);1-5,17H,(H,18,19).

What are the key properties of 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid?

2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid has a molecular weight of 587.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxy-4-(2,4,6-trifluorophenyl)phenolate;1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 139205070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).