[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C19H14FNO6 — CID 46696078

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46696078) has the molecular formula C19H14FNO6 and a molecular weight of 371.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
• PubChem CID: 46696078
• Molecular Formula: C19H14FNO6
• Molecular Weight: 371.32 g/mol
• Exact Mass: 371.08
• IUPAC Name: [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
• SMILES: O=C1CC(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c2ccc(F)cc2N1
• InChI: InChI=1S/C19H14FNO6/c20-11-2-3-12-13(7-18(23)21-14(12)6-11)19(24)25-8-15(22)10-1-4-16-17(5-10)27-9-26-16/h1-6,13H,7-9H2,(H,21,23)
• InChIKey: UKUCTEAIUPBWOS-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.32
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46696078) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is O=C1CC(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c2ccc(F)cc2N1.

What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

The InChIKey is UKUCTEAIUPBWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO6/c20-11-2-3-12-13(7-18(23)21-14(12)6-11)19(24)25-8-15(22)10-1-4-16-17(5-10)27-9-26-16/h1-6,13H,7-9H2,(H,21,23).

What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 371.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46696078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).