[3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C28H28N4O7 — CID 174238819

About [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238819) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• PubChem CID: 174238819
• Molecular Formula: C28H28N4O7
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• SMILES: CC(C)(c1ccc(Oc2ccc(C(=O)C(=O)C(=O)NN)cn2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
• InChI: InChI=1S/C28H28N4O7/c1-28(2,17-4-8-20(9-5-17)38-22-13-19(14-22)31-27(36)37)18-6-10-21(11-7-18)39-23-12-3-16(15-30-23)24(33)25(34)26(35)32-29/h3-12,15,19,22,31H,13-14,29H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: LVWSZFVRLZAFCX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 169.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The IUPAC name of [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238819) is [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is CC(C)(c1ccc(Oc2ccc(C(=O)C(=O)C(=O)NN)cn2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1.

What is the InChIKey of [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The InChIKey is LVWSZFVRLZAFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7/c1-28(2,17-4-8-20(9-5-17)38-22-13-19(14-22)31-27(36)37)18-6-10-21(11-7-18)39-23-12-3-16(15-30-23)24(33)25(34)26(35)32-29/h3-12,15,19,22,31H,13-14,29H2,1-2H3,(H,32,35)(H,36,37).

What are the key properties of [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

[3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 532.55 g/mol, XLogP of 3.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[[5-(3-hydrazinyl-2,3-dioxopropanoyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).