[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C37H23Cl2N3O5S — CID 21172969

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172969) has the molecular formula C37H23Cl2N3O5S and a molecular weight of 692.58 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172969
• Molecular Formula: C37H23Cl2N3O5S
• Molecular Weight: 692.58 g/mol
• Exact Mass: 691.07
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O
• InChI: InChI=1S/C37H23Cl2N3O5S/c38-29-16-12-26(18-30(29)39)31-17-13-27(20-40)35(41-31)48-33-19-34(44)42(36(33)45)28-14-10-25(11-15-28)37(46)47-21-32(43)24-8-6-23(7-9-24)22-4-2-1-3-5-22/h1-18,33H,19,21H2
• InChIKey: XLNCQRXZHFXXIK-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.58
LogP ≤ 5	8.06
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 [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172969) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is XLNCQRXZHFXXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23Cl2N3O5S/c38-29-16-12-26(18-30(29)39)31-17-13-27(20-40)35(41-31)48-33-19-34(44)42(36(33)45)28-14-10-25(11-15-28)37(46)47-21-32(43)24-8-6-23(7-9-24)22-4-2-1-3-5-22/h1-18,33H,19,21H2.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 692.58 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).