6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane

C23H27ClFNO5 — CID 144566342

About 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane

6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane (PubChem CID 144566342) has the molecular formula C23H27ClFNO5 and a molecular weight of 451.92 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
• PubChem CID: 144566342
• Molecular Formula: C23H27ClFNO5
• Molecular Weight: 451.92 g/mol
• Exact Mass: 451.16
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
• SMILES: CCC.CCO.COc1cc2[nH]cc(C(=O)O)c(=O)c2cc1Cc1cccc(Cl)c1F
• InChI: InChI=1S/C18H13ClFNO4.C3H8.C2H6O/c1-25-15-7-14-11(17(22)12(8-21-14)18(23)24)6-10(15)5-9-3-2-4-13(19)16(9)20;1-3-2;1-2-3/h2-4,6-8H,5H2,1H3,(H,21,22)(H,23,24);3H2,1-2H3;3H,2H2,1H3
• InChIKey: AHYPIKCUYSMEJA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.92
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane (CID 144566342) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane is CCC.CCO.COc1cc2[nH]cc(C(=O)O)c(=O)c2cc1Cc1cccc(Cl)c1F.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane?

The InChIKey is AHYPIKCUYSMEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4.C3H8.C2H6O/c1-25-15-7-14-11(17(22)12(8-21-14)18(23)24)6-10(15)5-9-3-2-4-13(19)16(9)20;1-3-2;1-2-3/h2-4,6-8H,5H2,1H3,(H,21,22)(H,23,24);3H2,1-2H3;3H,2H2,1H3.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane?

6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane has a molecular weight of 451.92 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane is sourced from PubChem (CID 144566342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).