[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C26H19ClN2O8 — CID 126187889

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126187889) has the molecular formula C26H19ClN2O8 and a molecular weight of 522.90 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126187889
• Molecular Formula: C26H19ClN2O8
• Molecular Weight: 522.90 g/mol
• Exact Mass: 522.08
• IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: COc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(C)c(C)c1
• InChI: InChI=1S/C26H19ClN2O8/c1-13-7-8-15(9-14(13)2)21(30)12-37-26(33)17-10-18(27)20(11-22(17)36-3)28-24(31)16-5-4-6-19(29(34)35)23(16)25(28)32/h4-11H,12H2,1-3H3
• InChIKey: DHSVVPXCIDWGOU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.90
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 126187889) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is COc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(C)c(C)c1.

What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is DHSVVPXCIDWGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O8/c1-13-7-8-15(9-14(13)2)21(30)12-37-26(33)17-10-18(27)20(11-22(17)36-3)28-24(31)16-5-4-6-19(29(34)35)23(16)25(28)32/h4-11H,12H2,1-3H3.

What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 522.90 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126187889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).