6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

C24H25F2NO5 — CID 58334838

About 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 58334838) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58334838
• Molecular Formula: C24H25F2NO5
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.17
• IUPAC Name: 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1Cc1ccc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
• InChI: InChI=1S/C24H25F2NO5/c1-24(2,3)21(12-28)27-11-17(23(30)31)22(29)16-8-14(20(32-4)10-19(16)27)7-13-5-6-15(25)9-18(13)26/h5-6,8-11,21,28H,7,12H2,1-4H3,(H,30,31)/t21-/m1/s1
• InChIKey: ULPSMXCEUHZDOT-OAQYLSRUSA-N
• XLogP: 4.16
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 58334838) is 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1ccc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C.

What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ULPSMXCEUHZDOT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-24(2,3)21(12-28)27-11-17(23(30)31)22(29)16-8-14(20(32-4)10-19(16)27)7-13-5-6-15(25)9-18(13)26/h5-6,8-11,21,28H,7,12H2,1-4H3,(H,30,31)/t21-/m1/s1.

What are the key properties of 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 445.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58334838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).