1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid

C26H27F2N3O8 — CID 70458152

About 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid

1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid (PubChem CID 70458152) has the molecular formula C26H27F2N3O8 and a molecular weight of 547.51 g/mol. Its IUPAC name is 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
• PubChem CID: 70458152
• Molecular Formula: C26H27F2N3O8
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
• SMILES: CC(=O)Oc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(F)c32)cc1.CC(O)C(=O)O
• InChI: InChI=1S/C23H21F2N3O5.C3H6O3/c1-13(29)33-15-5-3-14(4-6-15)28-12-17(23(31)32)22(30)16-11-18(24)21(19(25)20(16)28)27-9-7-26(2)8-10-27;1-2(4)3(5)6/h3-6,11-12H,7-10H2,1-2H3,(H,31,32);2,4H,1H3,(H,5,6)
• InChIKey: QVZVBIWXDQNWOO-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 149.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid?

The IUPAC name of 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid (CID 70458152) is 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid.

What is the SMILES notation for 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid?

The canonical SMILES for 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid is CC(=O)Oc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(F)c32)cc1.CC(O)C(=O)O.

What is the InChIKey of 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid?

The InChIKey is QVZVBIWXDQNWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5.C3H6O3/c1-13(29)33-15-5-3-14(4-6-15)28-12-17(23(31)32)22(30)16-11-18(24)21(19(25)20(16)28)27-9-7-26(2)8-10-27;1-2(4)3(5)6/h3-6,11-12H,7-10H2,1-2H3,(H,31,32);2,4H,1H3,(H,5,6).

What are the key properties of 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid?

1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid has a molecular weight of 547.51 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 70458152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).