potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate

C30H24ClFKN3O7 — CID 139415464

About potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate

potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate (PubChem CID 139415464) has the molecular formula C30H24ClFKN3O7 and a molecular weight of 632.09 g/mol. Its IUPAC name is potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate.

Molecular Properties

• Compound Name: potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate
• PubChem CID: 139415464
• Molecular Formula: C30H24ClFKN3O7
• Molecular Weight: 632.09 g/mol
• Exact Mass: 631.09
• IUPAC Name: potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate
• SMILES: COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCC(=O)[O-].[K+]
• InChI: InChI=1S/C30H25ClFN3O7.K/c1-40-24-15-19-21(16-25(24)41-14-10-26(36)37)33-13-9-22(19)42-23-4-2-3-20(27(23)31)35-29(39)30(11-12-30)28(38)34-18-7-5-17(32)6-8-18;/h2-9,13,15-16H,10-12,14H2,1H3,(H,34,38)(H,35,39)(H,36,37);/q;+1/p-1
• InChIKey: BJYAQALWNXCFEI-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-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate?

The IUPAC name of potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate (CID 139415464) is potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate.

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

The canonical SMILES for potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate is COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCC(=O)[O-].[K+].

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

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

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

potassium 3-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-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-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropanoate is sourced from PubChem (CID 139415464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).