6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate

C27H24BrCl2FINO4S — CID 142440937

About 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate

6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate (PubChem CID 142440937) has the molecular formula C27H24BrCl2FINO4S and a molecular weight of 755.27 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate.

Molecular Properties

• Compound Name: 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate
• PubChem CID: 142440937
• Molecular Formula: C27H24BrCl2FINO4S
• Molecular Weight: 755.27 g/mol
• Exact Mass: 752.90
• IUPAC Name: 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate
• SMILES: CCC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2C1(OC)c1ccc(Cl)cc1.O=COCCSI
• InChI: InChI=1S/C24H19BrCl2FNO2.C3H5IO2S/c1-3-21(14-4-8-17(26)9-5-14)29-23(30)19-12-16(25)13-20(28)22(19)24(29,31-2)15-6-10-18(27)11-7-15;4-7-2-1-6-3-5/h4-13,21H,3H2,1-2H3;3H,1-2H2
• InChIKey: YRUONDYZWNEFGW-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.27
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate?

The IUPAC name of 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate (CID 142440937) is 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate.

What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate?

The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate is CCC(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2C1(OC)c1ccc(Cl)cc1.O=COCCSI.

What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate?

The InChIKey is YRUONDYZWNEFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2FNO2.C3H5IO2S/c1-3-21(14-4-8-17(26)9-5-14)29-23(30)19-12-16(25)13-20(28)22(19)24(29,31-2)15-6-10-18(27)11-7-15;4-7-2-1-6-3-5/h4-13,21H,3H2,1-2H3;3H,1-2H2.

What are the key properties of 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate?

6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate has a molecular weight of 755.27 g/mol, XLogP of 8.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate is sourced from PubChem (CID 142440937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).