2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

C24H20ClF2N3O4 — CID 25095817

About 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 25095817) has the molecular formula C24H20ClF2N3O4 and a molecular weight of 487.89 g/mol. Its IUPAC name is 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
• PubChem CID: 25095817
• Molecular Formula: C24H20ClF2N3O4
• Molecular Weight: 487.89 g/mol
• Exact Mass: 487.11
• IUPAC Name: 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
• SMILES: CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C24H20ClF2N3O4/c1-2-18-16(12-14-4-6-15(7-5-14)30-11-3-10-28-30)23(34-24(26)27)21-19(33-13-20(31)32)9-8-17(25)22(21)29-18/h3-11,24H,2,12-13H2,1H3,(H,31,32)
• InChIKey: JUNIRRINVMBFQC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?

The IUPAC name of 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (CID 25095817) is 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?

The canonical SMILES for 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(-n2cccn2)cc1.

What is the InChIKey of 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?

The InChIKey is JUNIRRINVMBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O4/c1-2-18-16(12-14-4-6-15(7-5-14)30-11-3-10-28-30)23(34-24(26)27)21-19(33-13-20(31)32)9-8-17(25)22(21)29-18/h3-11,24H,2,12-13H2,1H3,(H,31,32).

What are the key properties of 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?

2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 487.89 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-4-(difluoromethoxy)-2-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25095817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).