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

C25H25ClFNO4 — CID 23083935

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 23083935) has the molecular formula C25H25ClFNO4 and a molecular weight of 457.93 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23083935
• Molecular Formula: C25H25ClFNO4
• Molecular Weight: 457.93 g/mol
• Exact Mass: 457.15
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C(CO)C2CCCCC2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
• InChI: InChI=1S/C25H25ClFNO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)22(14-29)16-5-2-1-3-6-16/h4,7-10,12-13,16,22,29H,1-3,5-6,11,14H2,(H,31,32)
• InChIKey: YKTLLZRLPKVVDB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 23083935) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C(CO)C2CCCCC2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O.

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

The InChIKey is YKTLLZRLPKVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)22(14-29)16-5-2-1-3-6-16/h4,7-10,12-13,16,22,29H,1-3,5-6,11,14H2,(H,31,32).

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 457.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23083935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).