potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate

C29H22F2KN3O7 — CID 139415241

About potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate

potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate (PubChem CID 139415241) has the molecular formula C29H22F2KN3O7 and a molecular weight of 601.60 g/mol. Its IUPAC name is potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate.

Molecular Properties

• Compound Name: potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
• PubChem CID: 139415241
• Molecular Formula: C29H22F2KN3O7
• Molecular Weight: 601.60 g/mol
• Exact Mass: 601.11
• IUPAC Name: potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC(=O)[O-].[K+]
• InChI: InChI=1S/C29H23F2N3O7.K/c1-39-24-13-19-21(14-25(24)40-15-26(35)36)32-11-8-22(19)41-23-7-6-18(12-20(23)31)34-28(38)29(9-10-29)27(37)33-17-4-2-16(30)3-5-17;/h2-8,11-14H,9-10,15H2,1H3,(H,33,37)(H,34,38)(H,35,36);/q;+1/p-1
• InChIKey: VSWSUVLERZOZKY-UHFFFAOYSA-M
• XLogP: 0.80
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.60
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

The IUPAC name of potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate (CID 139415241) is potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate.

What is the SMILES notation for potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

The canonical SMILES for potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC(=O)[O-].[K+].

What is the InChIKey of potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

The InChIKey is VSWSUVLERZOZKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23F2N3O7.K/c1-39-24-13-19-21(14-25(24)40-15-26(35)36)32-11-8-22(19)41-23-7-6-18(12-20(23)31)34-28(38)29(9-10-29)27(37)33-17-4-2-16(30)3-5-17;/h2-8,11-14H,9-10,15H2,1H3,(H,33,37)(H,34,38)(H,35,36);/q;+1/p-1.

What are the key properties of potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate has a molecular weight of 601.60 g/mol, XLogP of 0.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate is sourced from PubChem (CID 139415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).