1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

C25H27ClFNO3 — CID 142898775

About 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 142898775) has the molecular formula C25H27ClFNO3 and a molecular weight of 443.95 g/mol. Its IUPAC name is 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 142898775
• Molecular Formula: C25H27ClFNO3
• Molecular Weight: 443.95 g/mol
• Exact Mass: 443.17
• IUPAC Name: 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(CC(C)C)cc21
• InChI: InChI=1S/C25H27ClFNO3/c1-4-5-9-28-14-20(25(30)31)24(29)19-12-18(17(10-15(2)3)13-22(19)28)11-16-7-6-8-21(26)23(16)27/h6-8,12-15H,4-5,9-11H2,1-3H3,(H,30,31)
• InChIKey: HKXUCNHVNFMKTG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (CID 142898775) is 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is CCCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(CC(C)C)cc21.

What is the InChIKey of 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HKXUCNHVNFMKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO3/c1-4-5-9-28-14-20(25(30)31)24(29)19-12-18(17(10-15(2)3)13-22(19)28)11-16-7-6-8-21(26)23(16)27/h6-8,12-15H,4-5,9-11H2,1-3H3,(H,30,31).

What are the key properties of 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?

1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.95 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142898775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).