[3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C25H25BrN2O4 — CID 174238808

About [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238808) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• PubChem CID: 174238808
• Molecular Formula: C25H25BrN2O4
• Molecular Weight: 497.39 g/mol
• Exact Mass: 496.10
• IUPAC Name: [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• SMILES: CC(C)(c1ccc(Oc2ccc(Br)nc2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
• InChI: InChI=1S/C25H25BrN2O4/c1-25(2,16-3-7-19(8-4-16)31-21-11-12-23(26)27-15-21)17-5-9-20(10-6-17)32-22-13-18(14-22)28-24(29)30/h3-12,15,18,22,28H,13-14H2,1-2H3,(H,29,30)
• InChIKey: QQFBYMJHXQVYBD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.39
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The IUPAC name of [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238808) is [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is CC(C)(c1ccc(Oc2ccc(Br)nc2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1.

What is the InChIKey of [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The InChIKey is QQFBYMJHXQVYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-25(2,16-3-7-19(8-4-16)31-21-11-12-23(26)27-15-21)17-5-9-20(10-6-17)32-22-13-18(14-22)28-24(29)30/h3-12,15,18,22,28H,13-14H2,1-2H3,(H,29,30).

What are the key properties of [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

[3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 497.39 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[(6-bromo-3-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).