1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one

C31H38FN3O3 — CID 58190177

About 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one

1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one (PubChem CID 58190177) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one
• PubChem CID: 58190177
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one
• SMILES: CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCCN4CCN(C)CC4)c3)nc2)cc1
• InChI: InChI=1S/C31H38FN3O3/c1-3-37-30-11-7-25(8-12-30)26-6-9-28(33-23-26)22-29(36)10-5-24-19-27(32)21-31(20-24)38-18-4-13-35-16-14-34(2)15-17-35/h6-9,11-12,19-21,23H,3-5,10,13-18,22H2,1-2H3
• InChIKey: ULRCKXNDSNORKZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one?

The IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one (CID 58190177) is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one.

What is the SMILES notation for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one?

The canonical SMILES for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCCN4CCN(C)CC4)c3)nc2)cc1.

What is the InChIKey of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one?

The InChIKey is ULRCKXNDSNORKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-3-37-30-11-7-25(8-12-30)26-6-9-28(33-23-26)22-29(36)10-5-24-19-27(32)21-31(20-24)38-18-4-13-35-16-14-34(2)15-17-35/h6-9,11-12,19-21,23H,3-5,10,13-18,22H2,1-2H3.

What are the key properties of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one?

1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one has a molecular weight of 519.66 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]butan-2-one is sourced from PubChem (CID 58190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).