[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C30H20N2O8 — CID 126183842

About [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126183842) has the molecular formula C30H20N2O8 and a molecular weight of 536.50 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126183842
• Molecular Formula: C30H20N2O8
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.12
• IUPAC Name: [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1
• InChI: InChI=1S/C30H20N2O8/c1-39-20-16-14-18(15-17-20)26(33)27(19-8-3-2-4-9-19)40-30(36)21-10-5-6-12-23(21)31-28(34)22-11-7-13-24(32(37)38)25(22)29(31)35/h2-17,27H,1H3/t27-/m1/s1
• InChIKey: CDRUSCYKBLNGPC-HHHXNRCGSA-N
• XLogP: 5.18
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	5.18
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 [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 126183842) is [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1.

What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is CDRUSCYKBLNGPC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H20N2O8/c1-39-20-16-14-18(15-17-20)26(33)27(19-8-3-2-4-9-19)40-30(36)21-10-5-6-12-23(21)31-28(34)22-11-7-13-24(32(37)38)25(22)29(31)35/h2-17,27H,1H3/t27-/m1/s1.

What are the key properties of [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 536.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126183842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).