[4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C29H23F5N2O8 — CID 162585092

About [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 162585092) has the molecular formula C29H23F5N2O8 and a molecular weight of 622.50 g/mol. Its IUPAC name is [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• PubChem CID: 162585092
• Molecular Formula: C29H23F5N2O8
• Molecular Weight: 622.50 g/mol
• Exact Mass: 622.14
• IUPAC Name: [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• SMILES: O=Nc1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H23F5N2O8/c30-28(31,29(32,33)34)15-1-16-42-23-11-6-21(7-12-23)27(38)44-24-9-2-19(3-10-24)4-13-26(37)43-17-14-20-5-8-22(35-39)18-25(20)36(40)41/h2-13,18H,1,14-17H2/b13-4+
• InChIKey: VQWAJXZQGCAECS-YIXHJXPBSA-N
• XLogP: 7.37
• TPSA: 134.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.50
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The IUPAC name of [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 162585092) is [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

What is the SMILES notation for [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The canonical SMILES for [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is O=Nc1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The InChIKey is VQWAJXZQGCAECS-YIXHJXPBSA-N. The full InChI is InChI=1S/C29H23F5N2O8/c30-28(31,29(32,33)34)15-1-16-42-23-11-6-21(7-12-23)27(38)44-24-9-2-19(3-10-24)4-13-26(37)43-17-14-20-5-8-22(35-39)18-25(20)36(40)41/h2-13,18H,1,14-17H2/b13-4+.

What are the key properties of [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

[4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 622.50 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 162585092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).