5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one

C23H22BrClN2O2 — CID 167417384

About 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one

5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one (PubChem CID 167417384) has the molecular formula C23H22BrClN2O2 and a molecular weight of 473.80 g/mol. Its IUPAC name is 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
• PubChem CID: 167417384
• Molecular Formula: C23H22BrClN2O2
• Molecular Weight: 473.80 g/mol
• Exact Mass: 472.06
• IUPAC Name: 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(Br)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C23H22BrClN2O2/c1-22(2)20(27-12-13-10-14(24)6-8-16(13)19(27)28)23(3,4)21(22)29-15-7-9-18(26-5)17(25)11-15/h6-11,20-21H,12H2,1-4H3
• InChIKey: KDRVVJZMPROAQL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 33.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.80
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one?

The IUPAC name of 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one (CID 167417384) is 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one?

The canonical SMILES for 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(Br)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one?

The InChIKey is KDRVVJZMPROAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O2/c1-22(2)20(27-12-13-10-14(24)6-8-16(13)19(27)28)23(3,4)21(22)29-15-7-9-18(26-5)17(25)11-15/h6-11,20-21H,12H2,1-4H3.

What are the key properties of 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one?

5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one has a molecular weight of 473.80 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one is sourced from PubChem (CID 167417384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).