4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid

C26H20ClF4NO5 — CID 159361024

About 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid (PubChem CID 159361024) has the molecular formula C26H20ClF4NO5 and a molecular weight of 537.89 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
• PubChem CID: 159361024
• Molecular Formula: C26H20ClF4NO5
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.10
• IUPAC Name: 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
• InChI: InChI=1S/C26H20ClF4NO5/c27-18-6-8-22(37-26(30)31)23(24(18)29)15-4-7-20(32(36)12-15)17(9-13-1-2-13)21(33)11-14-3-5-16(25(34)35)19(28)10-14/h3-8,10,12-13,17,26H,1-2,9,11H2,(H,34,35)
• InChIKey: LINRUKLAKKZXMF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 90.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid (CID 159361024) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.

What is the InChIKey of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?

The InChIKey is LINRUKLAKKZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO5/c27-18-6-8-22(37-26(30)31)23(24(18)29)15-4-7-20(32(36)12-15)17(9-13-1-2-13)21(33)11-14-3-5-16(25(34)35)19(28)10-14/h3-8,10,12-13,17,26H,1-2,9,11H2,(H,34,35).

What are the key properties of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid?

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid has a molecular weight of 537.89 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid is sourced from PubChem (CID 159361024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).