1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone

C34H27FN2O4 — CID 159526635

About 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone

1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone (PubChem CID 159526635) has the molecular formula C34H27FN2O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone
• PubChem CID: 159526635
• Molecular Formula: C34H27FN2O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1-c1ccccn1
• InChI: InChI=1S/C34H27FN2O4/c1-40-31-21-29-27(20-26(31)28-4-2-3-16-36-28)30(13-17-37-29)41-25-11-7-23(8-12-25)19-33(39)34(14-15-34)32(38)18-22-5-9-24(35)10-6-22/h2-13,16-17,20-21H,14-15,18-19H2,1H3
• InChIKey: MCLTZUZVMZJARS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone?

The IUPAC name of 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone (CID 159526635) is 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone.

What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone?

The canonical SMILES for 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone is COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1-c1ccccn1.

What is the InChIKey of 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone?

The InChIKey is MCLTZUZVMZJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN2O4/c1-40-31-21-29-27(20-26(31)28-4-2-3-16-36-28)30(13-17-37-29)41-25-11-7-23(8-12-25)19-33(39)34(14-15-34)32(38)18-22-5-9-24(35)10-6-22/h2-13,16-17,20-21H,14-15,18-19H2,1H3.

What are the key properties of 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone?

1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone has a molecular weight of 546.60 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methoxy-6-pyridin-2-ylquinolin-4-yl)oxyphenyl]ethanone is sourced from PubChem (CID 159526635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).