potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate

C30H24ClFKN3O7 — CID 139415300

About potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate

potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate (PubChem CID 139415300) has the molecular formula C30H24ClFKN3O7 and a molecular weight of 632.09 g/mol. Its IUPAC name is potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate.

Molecular Properties

• Compound Name: potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate
• PubChem CID: 139415300
• Molecular Formula: C30H24ClFKN3O7
• Molecular Weight: 632.09 g/mol
• Exact Mass: 631.09
• IUPAC Name: potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OCCC(=O)[O-].[K+]
• InChI: InChI=1S/C30H25ClFN3O7.K/c1-40-25-15-20-22(16-26(25)41-12-8-27(36)37)33-11-7-23(20)42-24-6-5-19(14-21(24)32)35-29(39)30(9-10-30)28(38)34-18-4-2-3-17(31)13-18;/h2-7,11,13-16H,8-10,12H2,1H3,(H,34,38)(H,35,39)(H,36,37);/q;+1/p-1
• InChIKey: LRSLLYSJIFOAEH-UHFFFAOYSA-M
• XLogP: 1.71
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.09
LogP ≤ 5	1.71
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 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate?

The IUPAC name of potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate (CID 139415300) is potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate.

What is the SMILES notation for potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate?

The canonical SMILES for potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OCCC(=O)[O-].[K+].

What is the InChIKey of potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate?

The InChIKey is LRSLLYSJIFOAEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25ClFN3O7.K/c1-40-25-15-20-22(16-26(25)41-12-8-27(36)37)33-11-7-23(20)42-24-6-5-19(14-21(24)32)35-29(39)30(9-10-30)28(38)34-18-4-2-3-17(31)13-18;/h2-7,11,13-16H,8-10,12H2,1H3,(H,34,38)(H,35,39)(H,36,37);/q;+1/p-1.

What are the key properties of potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate?

potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate has a molecular weight of 632.09 g/mol, XLogP of 1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxypropanoate is sourced from PubChem (CID 139415300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).