[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C28H23Cl2NO8S — CID 126183443

About [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 126183443) has the molecular formula C28H23Cl2NO8S and a molecular weight of 604.46 g/mol. Its IUPAC name is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

• Compound Name: [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
• PubChem CID: 126183443
• Molecular Formula: C28H23Cl2NO8S
• Molecular Weight: 604.46 g/mol
• Exact Mass: 603.05
• IUPAC Name: [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
• SMILES: COc1ccc(C(=O)[C@@H](OC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2ccccc2)cc1
• InChI: InChI=1S/C28H23Cl2NO8S/c1-38-18-10-8-16(9-11-18)24(32)25(17-6-4-3-5-7-17)39-28(35)23(12-13-40(2,36)37)31-26(33)19-14-21(29)22(30)15-20(19)27(31)34/h3-11,14-15,23,25H,12-13H2,1-2H3/t23-,25+/m1/s1
• InChIKey: CQYXKBRJSNEYQK-NOZRDPDXSA-N
• XLogP: 4.57
• TPSA: 124.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.46
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?

The IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 126183443) is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

What is the SMILES notation for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?

The canonical SMILES for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is COc1ccc(C(=O)[C@@H](OC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2ccccc2)cc1.

What is the InChIKey of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?

The InChIKey is CQYXKBRJSNEYQK-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H23Cl2NO8S/c1-38-18-10-8-16(9-11-18)24(32)25(17-6-4-3-5-7-17)39-28(35)23(12-13-40(2,36)37)31-26(33)19-14-21(29)22(30)15-20(19)27(31)34/h3-11,14-15,23,25H,12-13H2,1-2H3/t23-,25+/m1/s1.

What are the key properties of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 604.46 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 126183443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).