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

C27H23ClF3NO5 — CID 147915279

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

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid (PubChem CID 147915279) has the molecular formula C27H23ClF3NO5 and a molecular weight of 533.93 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid
• PubChem CID: 147915279
• Molecular Formula: C27H23ClF3NO5
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.12
• IUPAC Name: 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid
• SMILES: CC(C1CC1)C(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
• InChI: InChI=1S/C27H23ClF3NO5/c1-14(16-6-7-16)23(21(33)12-15-2-4-17(5-3-15)26(34)35)20-10-8-18(13-32(20)36)24-22(37-27(30)31)11-9-19(28)25(24)29/h2-5,8-11,13-14,16,23,27H,6-7,12H2,1H3,(H,34,35)
• InChIKey: IGYBXXCXPKRVDA-UHFFFAOYSA-N
• XLogP: 6.02
• 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	533.93
LogP ≤ 5	6.02
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-oxopentyl]benzoic acid?

The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid (CID 147915279) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic 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-oxopentyl]benzoic acid?

The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid is CC(C1CC1)C(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-].

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

The InChIKey is IGYBXXCXPKRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO5/c1-14(16-6-7-16)23(21(33)12-15-2-4-17(5-3-15)26(34)35)20-10-8-18(13-32(20)36)24-22(37-27(30)31)11-9-19(28)25(24)29/h2-5,8-11,13-14,16,23,27H,6-7,12H2,1H3,(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-oxopentyl]benzoic acid?

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxopentyl]benzoic acid has a molecular weight of 533.93 g/mol, XLogP of 6.02, 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-oxopentyl]benzoic acid is sourced from PubChem (CID 147915279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).