[4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate

C45H36F6N2O10 — CID 90950946

About [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (PubChem CID 90950946) has the molecular formula C45H36F6N2O10 and a molecular weight of 878.77 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.

Molecular Properties

• Compound Name: [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
• PubChem CID: 90950946
• Molecular Formula: C45H36F6N2O10
• Molecular Weight: 878.77 g/mol
• Exact Mass: 878.23
• IUPAC Name: [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
• SMILES: Nc1ccc(C(CC(=O)C=Cc2ccc(C(=O)Oc3ccc(OCC(F)(F)F)cc3)cc2)C(O)(O)C(=O)C=Cc2ccc(C(=O)Oc3ccc(OCC(F)(F)F)cc3)cc2)c(N)c1
• InChI: InChI=1S/C45H36F6N2O10/c46-43(47,48)25-60-33-13-17-35(18-14-33)62-41(56)29-7-1-27(2-8-29)5-12-32(54)24-38(37-21-11-31(52)23-39(37)53)45(58,59)40(55)22-6-28-3-9-30(10-4-28)42(57)63-36-19-15-34(16-20-36)61-26-44(49,50)51/h1-23,38,58-59H,24-26,52-53H2
• InChIKey: BZMLUEIBMSAMQV-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 197.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.77
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?

The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (CID 90950946) is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.

What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?

The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is Nc1ccc(C(CC(=O)C=Cc2ccc(C(=O)Oc3ccc(OCC(F)(F)F)cc3)cc2)C(O)(O)C(=O)C=Cc2ccc(C(=O)Oc3ccc(OCC(F)(F)F)cc3)cc2)c(N)c1.

What is the InChIKey of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?

The InChIKey is BZMLUEIBMSAMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F6N2O10/c46-43(47,48)25-60-33-13-17-35(18-14-33)62-41(56)29-7-1-27(2-8-29)5-12-32(54)24-38(37-21-11-31(52)23-39(37)53)45(58,59)40(55)22-6-28-3-9-30(10-4-28)42(57)63-36-19-15-34(16-20-36)61-26-44(49,50)51/h1-23,38,58-59H,24-26,52-53H2.

What are the key properties of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate has a molecular weight of 878.77 g/mol, XLogP of 7.89, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is sourced from PubChem (CID 90950946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).