[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H26BrFN2O5 — CID 175585502

About [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175585502) has the molecular formula C26H26BrFN2O5 and a molecular weight of 545.41 g/mol. Its IUPAC name is [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 175585502
• Molecular Formula: C26H26BrFN2O5
• Molecular Weight: 545.41 g/mol
• Exact Mass: 544.10
• IUPAC Name: [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(CC(=O)Oc1cccc(-c2ccccc2Oc2ncc(Br)cc2F)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H26BrFN2O5/c1-16(30-25(32)35-26(2,3)4)12-23(31)33-19-9-7-8-17(13-19)20-10-5-6-11-22(20)34-24-21(28)14-18(27)15-29-24/h5-11,13-16H,12H2,1-4H3,(H,30,32)
• InChIKey: ZHHSFYOVKQDJAY-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175585502) is [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(CC(=O)Oc1cccc(-c2ccccc2Oc2ncc(Br)cc2F)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is ZHHSFYOVKQDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O5/c1-16(30-25(32)35-26(2,3)4)12-23(31)33-19-9-7-8-17(13-19)20-10-5-6-11-22(20)34-24-21(28)14-18(27)15-29-24/h5-11,13-16H,12H2,1-4H3,(H,30,32).

What are the key properties of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 545.41 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175585502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).