6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid

C27H28ClF2NO5 — CID 66888107

About 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 66888107) has the molecular formula C27H28ClF2NO5 and a molecular weight of 519.97 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 66888107
• Molecular Formula: C27H28ClF2NO5
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.16
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)C(COC1CCCCO1)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21
• InChI: InChI=1S/C27H28ClF2NO5/c1-15(2)23(14-36-24-8-3-4-9-35-24)31-13-19(27(33)34)26(32)18-11-17(21(29)12-22(18)31)10-16-6-5-7-20(28)25(16)30/h5-7,11-13,15,23-24H,3-4,8-10,14H2,1-2H3,(H,33,34)
• InChIKey: HSLJFIURFSRPBB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 66888107) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)C(COC1CCCCO1)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HSLJFIURFSRPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2NO5/c1-15(2)23(14-36-24-8-3-4-9-35-24)31-13-19(27(33)34)26(32)18-11-17(21(29)12-22(18)31)10-16-6-5-7-20(28)25(16)30/h5-7,11-13,15,23-24H,3-4,8-10,14H2,1-2H3,(H,33,34).

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 519.97 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66888107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).