[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C24H11Cl8NO5 — CID 99725604

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 99725604) has the molecular formula C24H11Cl8NO5 and a molecular weight of 676.98 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 99725604
• Molecular Formula: C24H11Cl8NO5
• Molecular Weight: 676.98 g/mol
• Exact Mass: 672.81
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1
• InChI: InChI=1S/C24H11Cl8NO5/c25-10-3-6-12(13(26)7-10)14(34)8-38-21(37)9-1-4-11(5-2-9)33-19(35)15-16(20(33)36)23(30)18(28)17(27)22(15,29)24(23,31)32/h1-7,15-16H,8H2/t15-,16+,22-,23-/m1/s1
• InChIKey: OXUXKRDARCHQAI-QKCPIRFBSA-N
• XLogP: 6.98
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.98
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 99725604) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The InChIKey is OXUXKRDARCHQAI-QKCPIRFBSA-N. The full InChI is InChI=1S/C24H11Cl8NO5/c25-10-3-6-12(13(26)7-10)14(34)8-38-21(37)9-1-4-11(5-2-9)33-19(35)15-16(20(33)36)23(30)18(28)17(27)22(15,29)24(23,31)32/h1-7,15-16H,8H2/t15-,16+,22-,23-/m1/s1.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 676.98 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 99725604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).