2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone

C30H26FNO6 — CID 165058470

About 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone

2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone (PubChem CID 165058470) has the molecular formula C30H26FNO6 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
• PubChem CID: 165058470
• Molecular Formula: C30H26FNO6
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3OC)ccnc2cc1O
• InChI: InChI=1S/C30H26FNO6/c1-36-26-16-21-22(17-23(26)33)32-12-9-24(21)38-25-8-5-19(13-27(25)37-2)15-29(35)30(10-11-30)28(34)14-18-3-6-20(31)7-4-18/h3-9,12-13,16-17,33H,10-11,14-15H2,1-2H3
• InChIKey: QUVBTBZXJRWICM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone (CID 165058470) is 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3OC)ccnc2cc1O.

What is the InChIKey of 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone?

The InChIKey is QUVBTBZXJRWICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO6/c1-36-26-16-21-22(17-23(26)33)32-12-9-24(21)38-25-8-5-19(13-27(25)37-2)15-29(35)30(10-11-30)28(34)14-18-3-6-20(31)7-4-18/h3-9,12-13,16-17,33H,10-11,14-15H2,1-2H3.

What are the key properties of 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone?

2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone has a molecular weight of 515.54 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone is sourced from PubChem (CID 165058470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).