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

C26H23F3N2O5 — CID 175184030

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

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 175184030) 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-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: [4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate
• PubChem CID: 175184030
• Molecular Formula: C26H23F3N2O5
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.16
• IUPAC Name: [4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate
• SMILES: CCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(OCC(F)(F)F)cc2)cc1)c1cc(N)cc(N)c1
• InChI: InChI=1S/C26H23F3N2O5/c1-2-34-25(33)23(18-12-19(30)14-20(31)13-18)11-16-3-5-17(6-4-16)24(32)36-22-9-7-21(8-10-22)35-15-26(27,28)29/h3-14H,2,15,30-31H2,1H3
• InChIKey: QKYFEVCOPZBBGD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	5.11
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate (CID 175184030) is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate.

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

The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate is CCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(OCC(F)(F)F)cc2)cc1)c1cc(N)cc(N)c1.

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

The InChIKey is QKYFEVCOPZBBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-2-34-25(33)23(18-12-19(30)14-20(31)13-18)11-16-3-5-17(6-4-16)24(32)36-22-9-7-21(8-10-22)35-15-26(27,28)29/h3-14H,2,15,30-31H2,1H3.

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

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 500.47 g/mol, XLogP of 5.11, 8 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-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 175184030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).