[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C31H20N2O10 — CID 19646151

About [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 19646151) has the molecular formula C31H20N2O10 and a molecular weight of 580.51 g/mol. Its IUPAC name is [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 19646151
• Molecular Formula: C31H20N2O10
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.11
• IUPAC Name: [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)c1
• InChI: InChI=1S/C31H20N2O10/c1-41-21-7-4-6-19(16-21)30(37)43-20-14-12-18(13-15-20)26(34)17-42-31(38)22-8-2-3-10-24(22)32-28(35)23-9-5-11-25(33(39)40)27(23)29(32)36/h2-16H,17H2,1H3
• InChIKey: JHSSLJPUISAYNZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 159.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 19646151) is [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)c1.

What is the InChIKey of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is JHSSLJPUISAYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O10/c1-41-21-7-4-6-19(16-21)30(37)43-20-14-12-18(13-15-20)26(34)17-42-31(38)22-8-2-3-10-24(22)32-28(35)23-9-5-11-25(33(39)40)27(23)29(32)36/h2-16H,17H2,1H3.

What are the key properties of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 580.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 19646151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).