6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C23H23ClFNO5 — CID 146453500

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 146453500) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 146453500
• Molecular Formula: C23H23ClFNO5
• Molecular Weight: 447.89 g/mol
• Exact Mass: 447.12
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn(C[C@@H](C)CCO)c12
• InChI: InChI=1S/C23H23ClFNO5/c1-13(6-7-27)11-26-12-17(23(29)30)22(28)16-9-14(10-19(31-2)21(16)26)8-15-4-3-5-18(24)20(15)25/h3-5,9-10,12-13,27H,6-8,11H2,1-2H3,(H,29,30)/t13-/m0/s1
• InChIKey: WEVJUCBTZYJRLL-ZDUSSCGKSA-N
• XLogP: 4.11
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.89
LogP ≤ 5	4.11
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)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 146453500) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn(C[C@@H](C)CCO)c12.

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

The InChIKey is WEVJUCBTZYJRLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-13(6-7-27)11-26-12-17(23(29)30)22(28)16-9-14(10-19(31-2)21(16)26)8-15-4-3-5-18(24)20(15)25/h3-5,9-10,12-13,27H,6-8,11H2,1-2H3,(H,29,30)/t13-/m0/s1.

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 4.11, 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)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 146453500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).