ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate

C26H20N4O9 — CID 108931020

About ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931020) has the molecular formula C26H20N4O9 and a molecular weight of 532.47 g/mol. Its IUPAC name is ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

• Compound Name: ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
• PubChem CID: 108931020
• Molecular Formula: C26H20N4O9
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.12
• IUPAC Name: ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
• SMILES: CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
• InChI: InChI=1S/C26H20N4O9/c1-2-38-26(35)39-17-10-7-15(8-11-17)23(32)28-21-6-4-3-5-20(21)27-22(31)14-29-24(33)18-12-9-16(30(36)37)13-19(18)25(29)34/h3-13H,2,14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: BQKOUCUSJHEGPW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 174.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?

The IUPAC name of ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate (CID 108931020) is ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate.

What is the SMILES notation for ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?

The canonical SMILES for ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.

What is the InChIKey of ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?

The InChIKey is BQKOUCUSJHEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O9/c1-2-38-26(35)39-17-10-7-15(8-11-17)23(32)28-21-6-4-3-5-20(21)27-22(31)14-29-24(33)18-12-9-16(30(36)37)13-19(18)25(29)34/h3-13H,2,14H2,1H3,(H,27,31)(H,28,32).

What are the key properties of ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?

ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 532.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).