5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium

C38H44F2N4O7 — CID 139415325

About 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium

5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium (PubChem CID 139415325) has the molecular formula C38H44F2N4O7 and a molecular weight of 706.79 g/mol. Its IUPAC name is 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium.

Molecular Properties

• Compound Name: 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium
• PubChem CID: 139415325
• Molecular Formula: C38H44F2N4O7
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.32
• IUPAC Name: 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium
• SMILES: CC[NH+](CC)CC.COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCC(=O)[O-]
• InChI: InChI=1S/C32H29F2N3O7.C6H15N/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20;1-4-7(5-2)6-3/h5-11,14,16-18H,2-4,12-13,15H2,1H3,(H,36,40)(H,37,41)(H,38,39);4-6H2,1-3H3
• InChIKey: IJEPBYZSRCWNCJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 143.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium?

The IUPAC name of 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium (CID 139415325) is 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium.

What is the SMILES notation for 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium?

The canonical SMILES for 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium is CC[NH+](CC)CC.COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCC(=O)[O-].

What is the InChIKey of 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium?

The InChIKey is IJEPBYZSRCWNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O7.C6H15N/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20;1-4-7(5-2)6-3/h5-11,14,16-18H,2-4,12-13,15H2,1H3,(H,36,40)(H,37,41)(H,38,39);4-6H2,1-3H3.

What are the key properties of 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium?

5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium has a molecular weight of 706.79 g/mol, XLogP of 4.90, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate;triethylazanium is sourced from PubChem (CID 139415325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).