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

C45H34F8N2O10 — CID 87169077

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

[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (PubChem CID 87169077) has the molecular formula C45H34F8N2O10 and a molecular weight of 914.76 g/mol. Its IUPAC name is [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.

Molecular Properties

• Compound Name: [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
• PubChem CID: 87169077
• Molecular Formula: C45H34F8N2O10
• Molecular Weight: 914.76 g/mol
• Exact Mass: 914.21
• IUPAC Name: [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
• SMILES: Nc1cc(N)cc(C(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)c1
• InChI: InChI=1S/C45H34F8N2O10/c46-41(47)44(50,51)64-35-16-12-33(13-17-35)62-39(58)27-7-1-25(2-8-27)5-11-32(56)24-37(29-21-30(54)23-31(55)22-29)43(60,61)38(57)20-6-26-3-9-28(10-4-26)40(59)63-34-14-18-36(19-15-34)65-45(52,53)42(48)49/h1-23,37,41-42,60-61H,24,54-55H2/b11-5+,20-6+
• InChIKey: HGBYDVHBCGWFFH-XAEDRZCVSA-N
• XLogP: 8.48
• TPSA: 197.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.76
LogP ≤ 5	8.48
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (CID 87169077) is [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.

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

The canonical SMILES for [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is Nc1cc(N)cc(C(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)c1.

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

The InChIKey is HGBYDVHBCGWFFH-XAEDRZCVSA-N. The full InChI is InChI=1S/C45H34F8N2O10/c46-41(47)44(50,51)64-35-16-12-33(13-17-35)62-39(58)27-7-1-25(2-8-27)5-11-32(56)24-37(29-21-30(54)23-31(55)22-29)43(60,61)38(57)20-6-26-3-9-28(10-4-26)40(59)63-34-14-18-36(19-15-34)65-45(52,53)42(48)49/h1-23,37,41-42,60-61H,24,54-55H2/b11-5+,20-6+.

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

[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate has a molecular weight of 914.76 g/mol, XLogP of 8.48, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is sourced from PubChem (CID 87169077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).