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

C26H27ClFNO5 — CID 5277095

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

6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277095) has the molecular formula C26H27ClFNO5 and a molecular weight of 487.96 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 5277095
• Molecular Formula: C26H27ClFNO5
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.16
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(CCO)c2cc(OCC3CCCCC3)c(Cc3cccc(Cl)c3F)cc2c1=O
• InChI: InChI=1S/C26H27ClFNO5/c27-21-8-4-7-17(24(21)28)11-18-12-19-22(13-23(18)34-15-16-5-2-1-3-6-16)29(9-10-30)14-20(25(19)31)26(32)33/h4,7-8,12-14,16,30H,1-3,5-6,9-11,15H2,(H,32,33)
• InChIKey: GJQSOWUYJIXVFG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	5.03
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]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 5277095) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CCO)c2cc(OCC3CCCCC3)c(Cc3cccc(Cl)c3F)cc2c1=O.

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

The InChIKey is GJQSOWUYJIXVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO5/c27-21-8-4-7-17(24(21)28)11-18-12-19-22(13-23(18)34-15-16-5-2-1-3-6-16)29(9-10-30)14-20(25(19)31)26(32)33/h4,7-8,12-14,16,30H,1-3,5-6,9-11,15H2,(H,32,33).

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

6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 487.96 g/mol, XLogP of 5.03, 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]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).