5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

C26H22BrClN2O5 — CID 56658037

About 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 56658037) has the molecular formula C26H22BrClN2O5 and a molecular weight of 557.83 g/mol. Its IUPAC name is 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
• PubChem CID: 56658037
• Molecular Formula: C26H22BrClN2O5
• Molecular Weight: 557.83 g/mol
• Exact Mass: 556.04
• IUPAC Name: 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
• SMILES: O=C1c2ccc(Br)cc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H22BrClN2O5/c27-19-5-10-22-23(13-19)26(18-3-6-20(28)7-4-18,35-16-25(15-31)11-12-25)29(24(22)32)14-17-1-8-21(9-2-17)30(33)34/h1-10,13,31H,11-12,14-16H2
• InChIKey: BHGUKCNSTKOKTI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.83
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The IUPAC name of 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 56658037) is 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

What is the SMILES notation for 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The canonical SMILES for 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccc(Br)cc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The InChIKey is BHGUKCNSTKOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O5/c27-19-5-10-22-23(13-19)26(18-3-6-20(28)7-4-18,35-16-25(15-31)11-12-25)29(24(22)32)14-17-1-8-21(9-2-17)30(33)34/h1-10,13,31H,11-12,14-16H2.

What are the key properties of 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 557.83 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 56658037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).