[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C26H17Cl5N2O6 — CID 99656526

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 99656526) has the molecular formula C26H17Cl5N2O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 99656526
• Molecular Formula: C26H17Cl5N2O6
• Molecular Weight: 630.70 g/mol
• Exact Mass: 627.95
• IUPAC Name: [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• SMILES: COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C26H17Cl5N2O6/c1-38-16-8-7-13(27)10-14(16)32-17(34)11-39-26(37)15(9-12-5-3-2-4-6-12)33-24(35)18-19(25(33)36)21(29)23(31)22(30)20(18)28/h2-8,10,15H,9,11H2,1H3,(H,32,34)/t15-/m1/s1
• InChIKey: QDPVLLLWJSJKAG-OAHLLOKOSA-N
• XLogP: 6.35
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 99656526) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is QDPVLLLWJSJKAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H17Cl5N2O6/c1-38-16-8-7-13(27)10-14(16)32-17(34)11-39-26(37)15(9-12-5-3-2-4-6-12)33-24(35)18-19(25(33)36)21(29)23(31)22(30)20(18)28/h2-8,10,15H,9,11H2,1H3,(H,32,34)/t15-/m1/s1.

What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 630.70 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 99656526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).