2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone

C37H39FN2O6 — CID 58065231

About 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone

2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone (PubChem CID 58065231) has the molecular formula C37H39FN2O6 and a molecular weight of 626.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone
• PubChem CID: 58065231
• Molecular Formula: C37H39FN2O6
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.28
• IUPAC Name: 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(C)c3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C37H39FN2O6/c1-25-20-29(9-6-27(25)22-36(42)37(11-12-37)35(41)21-26-4-7-28(38)8-5-26)46-32-10-13-39-31-24-34(33(43-2)23-30(31)32)45-17-3-14-40-15-18-44-19-16-40/h4-10,13,20,23-24H,3,11-12,14-19,21-22H2,1-2H3
• InChIKey: DJIPCXNACUXXLJ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 87.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
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 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone (CID 58065231) is 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(C)c3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone?

The InChIKey is DJIPCXNACUXXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O6/c1-25-20-29(9-6-27(25)22-36(42)37(11-12-37)35(41)21-26-4-7-28(38)8-5-26)46-32-10-13-39-31-24-34(33(43-2)23-30(31)32)45-17-3-14-40-15-18-44-19-16-40/h4-10,13,20,23-24H,3,11-12,14-19,21-22H2,1-2H3.

What are the key properties of 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone?

2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone has a molecular weight of 626.73 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone is sourced from PubChem (CID 58065231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).