[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate

C26H35N3O9 — CID 59720241

About [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate

[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate (PubChem CID 59720241) has the molecular formula C26H35N3O9 and a molecular weight of 533.58 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
• PubChem CID: 59720241
• Molecular Formula: C26H35N3O9
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
• SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H35N3O9/c1-9-28(10-2)22(30)18(14-27)11-17-12-19(29(33)34)21(38-24(32)36-16-26(6,7)8)20(13-17)37-23(31)35-15-25(3,4)5/h11-13H,9-10,15-16H2,1-8H3/b18-11+
• InChIKey: ZXFLMPPKAOSFJX-WOJGMQOQSA-N
• XLogP: 5.49
• TPSA: 158.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate?

The IUPAC name of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate (CID 59720241) is [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate.

What is the SMILES notation for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate?

The canonical SMILES for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate?

The InChIKey is ZXFLMPPKAOSFJX-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H35N3O9/c1-9-28(10-2)22(30)18(14-27)11-17-12-19(29(33)34)21(38-24(32)36-16-26(6,7)8)20(13-17)37-23(31)35-15-25(3,4)5/h11-13H,9-10,15-16H2,1-8H3/b18-11+.

What are the key properties of [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate?

[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate has a molecular weight of 533.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate is sourced from PubChem (CID 59720241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).