6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid

C24H25ClFNO5 — CID 5277151

About 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277151) has the molecular formula C24H25ClFNO5 and a molecular weight of 461.92 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 5277151
• Molecular Formula: C24H25ClFNO5
• Molecular Weight: 461.92 g/mol
• Exact Mass: 461.14
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(OCC)c21
• InChI: InChI=1S/C24H25ClFNO5/c1-3-6-16(13-28)27-12-18(24(30)31)23(29)17-10-14(11-20(22(17)27)32-4-2)9-15-7-5-8-19(25)21(15)26/h5,7-8,10-12,16,28H,3-4,6,9,13H2,1-2H3,(H,30,31)/t16-/m0/s1
• InChIKey: YZZVIRCMPLNHLY-INIZCTEOSA-N
• XLogP: 4.82
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.92
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 5277151) is 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid is CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(OCC)c21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YZZVIRCMPLNHLY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClFNO5/c1-3-6-16(13-28)27-12-18(24(30)31)23(29)17-10-14(11-20(22(17)27)32-4-2)9-15-7-5-8-19(25)21(15)26/h5,7-8,10-12,16,28H,3-4,6,9,13H2,1-2H3,(H,30,31)/t16-/m0/s1.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 461.92 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).