[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

C26H23F3N2O5 — CID 90829089

About [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 90829089) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 90829089
• Molecular Formula: C26H23F3N2O5
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.16
• IUPAC Name: [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
• SMILES: Nc1ccc(N)c(CCOC(=O)C=Cc2ccc(C(=O)Oc3ccc(OCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C26H23F3N2O5/c27-26(28,29)16-35-21-7-9-22(10-8-21)36-25(33)18-4-1-17(2-5-18)3-12-24(32)34-14-13-19-15-20(30)6-11-23(19)31/h1-12,15H,13-14,16,30-31H2
• InChIKey: PVNVUBAYWUCTCF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (CID 90829089) is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is Nc1ccc(N)c(CCOC(=O)C=Cc2ccc(C(=O)Oc3ccc(OCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is PVNVUBAYWUCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c27-26(28,29)16-35-21-7-9-22(10-8-21)36-25(33)18-4-1-17(2-5-18)3-12-24(32)34-14-13-19-15-20(30)6-11-23(19)31/h1-12,15H,13-14,16,30-31H2.

What are the key properties of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 500.47 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 90829089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).