methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate

C36H36F2N2O7 — CID 157288765

About methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate

methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate (PubChem CID 157288765) has the molecular formula C36H36F2N2O7 and a molecular weight of 646.69 g/mol. Its IUPAC name is methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate
• PubChem CID: 157288765
• Molecular Formula: C36H36F2N2O7
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.25
• IUPAC Name: methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate
• SMILES: COC(=O)CCNCCCOc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)c2cc1OC
• InChI: InChI=1S/C36H36F2N2O7/c1-44-31-21-26-28(22-32(31)46-17-3-14-39-15-11-35(43)45-2)40-16-10-29(26)47-30-9-6-24(18-27(30)38)20-34(42)36(12-13-36)33(41)19-23-4-7-25(37)8-5-23/h4-10,16,18,21-22,39H,3,11-15,17,19-20H2,1-2H3
• InChIKey: RVMQGXHNDKJWCN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate?

The IUPAC name of methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate (CID 157288765) is methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate.

What is the SMILES notation for methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate?

The canonical SMILES for methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate is COC(=O)CCNCCCOc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)c2cc1OC.

What is the InChIKey of methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate?

The InChIKey is RVMQGXHNDKJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N2O7/c1-44-31-21-26-28(22-32(31)46-17-3-14-39-15-11-35(43)45-2)40-16-10-29(26)47-30-9-6-24(18-27(30)38)20-34(42)36(12-13-36)33(41)19-23-4-7-25(37)8-5-23/h4-10,16,18,21-22,39H,3,11-15,17,19-20H2,1-2H3.

What are the key properties of methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate?

methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate has a molecular weight of 646.69 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate is sourced from PubChem (CID 157288765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).