1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone

C31H27FN2O5 — CID 172958252

About 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone

1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone (PubChem CID 172958252) has the molecular formula C31H27FN2O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone
• PubChem CID: 172958252
• Molecular Formula: C31H27FN2O5
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone
• SMILES: CO/N=C/c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC
• InChI: InChI=1S/C31H27FN2O5/c1-37-28-18-26-25(17-22(28)19-34-38-2)27(11-14-33-26)39-24-9-5-21(6-10-24)16-30(36)31(12-13-31)29(35)15-20-3-7-23(32)8-4-20/h3-11,14,17-19H,12-13,15-16H2,1-2H3/b34-19+
• InChIKey: UIXCELXSVOWEOH-ALQBTCKLSA-N
• XLogP: 5.86
• TPSA: 87.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone (CID 172958252) is 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone.

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

The canonical SMILES for 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone is CO/N=C/c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.

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

The InChIKey is UIXCELXSVOWEOH-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H27FN2O5/c1-37-28-18-26-25(17-22(28)19-34-38-2)27(11-14-33-26)39-24-9-5-21(6-10-24)16-30(36)31(12-13-31)29(35)15-20-3-7-23(32)8-4-20/h3-11,14,17-19H,12-13,15-16H2,1-2H3/b34-19+.

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

1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone has a molecular weight of 526.56 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 172958252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).