[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C26H20N4O10 — CID 98106970

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 98106970) has the molecular formula C26H20N4O10 and a molecular weight of 548.46 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 98106970
• Molecular Formula: C26H20N4O10
• Molecular Weight: 548.46 g/mol
• Exact Mass: 548.12
• IUPAC Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H20N4O10/c31-23(16-3-9-21(10-4-16)40-22-11-7-20(8-12-22)30(37)38)15-39-26(34)18-13-24(32)28(14-18)27-25(33)17-1-5-19(6-2-17)29(35)36/h1-12,18H,13-15H2,(H,27,33)/t18-/m1/s1
• InChIKey: JIUCWZWVBOAKDE-GOSISDBHSA-N
• XLogP: 3.21
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 98106970) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is JIUCWZWVBOAKDE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H20N4O10/c31-23(16-3-9-21(10-4-16)40-22-11-7-20(8-12-22)30(37)38)15-39-26(34)18-13-24(32)28(14-18)27-25(33)17-1-5-19(6-2-17)29(35)36/h1-12,18H,13-15H2,(H,27,33)/t18-/m1/s1.

What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 548.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98106970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).