[2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate

C28H23N3O7 — CID 11827362

About [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate

[2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate (PubChem CID 11827362) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate.

Molecular Properties

• Compound Name: [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate
• PubChem CID: 11827362
• Molecular Formula: C28H23N3O7
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.15
• IUPAC Name: [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate
• SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23N3O7/c1-3-30(4-2)26(32)22(18-29)15-19-16-23(31(35)36)25(38-28(34)21-13-9-6-10-14-21)24(17-19)37-27(33)20-11-7-5-8-12-20/h5-17H,3-4H2,1-2H3/b22-15+
• InChIKey: QUFYNYBJJIWGPB-PXLXIMEGSA-N
• XLogP: 4.81
• TPSA: 139.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate?

The IUPAC name of [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate (CID 11827362) is [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate.

What is the SMILES notation for [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate?

The canonical SMILES for [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate?

The InChIKey is QUFYNYBJJIWGPB-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H23N3O7/c1-3-30(4-2)26(32)22(18-29)15-19-16-23(31(35)36)25(38-28(34)21-13-9-6-10-14-21)24(17-19)37-27(33)20-11-7-5-8-12-20/h5-17H,3-4H2,1-2H3/b22-15+.

What are the key properties of [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate?

[2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate has a molecular weight of 513.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate is sourced from PubChem (CID 11827362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).