6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid

C24H25ClFNO5 — CID 5277120

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid (PubChem CID 5277120) has the molecular formula C24H25ClFNO5 and a molecular weight of 461.92 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid
• PubChem CID: 5277120
• Molecular Formula: C24H25ClFNO5
• Molecular Weight: 461.92 g/mol
• Exact Mass: 461.14
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid
• SMILES: CC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(OC(C)C)c21
• InChI: InChI=1S/C24H25ClFNO5/c1-4-16(12-28)27-11-18(24(30)31)23(29)17-9-14(10-20(22(17)27)32-13(2)3)8-15-6-5-7-19(25)21(15)26/h5-7,9-11,13,16,28H,4,8,12H2,1-3H3,(H,30,31)/t16-/m0/s1
• InChIKey: AEGGZTIUXKLTCM-INIZCTEOSA-N
• XLogP: 4.81
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.92
LogP ≤ 5	4.81
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]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid (CID 5277120) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid is CC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(OC(C)C)c21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid?

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

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid has a molecular weight of 461.92 g/mol, XLogP of 4.81, 8 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]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid is sourced from PubChem (CID 5277120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).