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

C43H32F6N2O10 — CID 87168585

IUPAC[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
SMILESNc1ccc(C(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C43H32F6N2O10/c44-42(45,46)60-33-17-13-31(14-18-33)58-39(54)27-7-1-25(2-8-27)5-12-30(52)24-36(35-21-11-29(50)23-37(35)51)41(56,57)38(53)22-6-26-3-9-28(10-4-26)40(55)59-32-15-19-34(20-16-32)61-43(47,48)49/h1-23,36,56-57H,24,50-51H2/b12-5+,22-6+
InChIKeyNTINARPIAJNGKV-SNEJGAOLSA-N
MW850.72 g/mol
LogP7.81
Rot. Bonds15

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

[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (PubChem CID 87168585) has the molecular formula C43H32F6N2O10 and a molecular weight of 850.72 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
PubChem CID87168585
Molecular FormulaC43H32F6N2O10
Molecular Weight850.72 g/mol
Exact Mass850.20
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
SMILESNc1ccc(C(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C43H32F6N2O10/c44-42(45,46)60-33-17-13-31(14-18-33)58-39(54)27-7-1-25(2-8-27)5-12-30(52)24-36(35-21-11-29(50)23-37(35)51)41(56,57)38(53)22-6-26-3-9-28(10-4-26)40(55)59-32-15-19-34(20-16-32)61-43(47,48)49/h1-23,36,56-57H,24,50-51H2/b12-5+,22-6+
InChIKeyNTINARPIAJNGKV-SNEJGAOLSA-N
XLogP7.81
TPSA197.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.72
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (CID 87168585) is [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is Nc1ccc(C(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c(N)c1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The InChIKey is NTINARPIAJNGKV-SNEJGAOLSA-N. The full InChI is InChI=1S/C43H32F6N2O10/c44-42(45,46)60-33-17-13-31(14-18-33)58-39(54)27-7-1-25(2-8-27)5-12-30(52)24-36(35-21-11-29(50)23-37(35)51)41(56,57)38(53)22-6-26-3-9-28(10-4-26)40(55)59-32-15-19-34(20-16-32)61-43(47,48)49/h1-23,36,56-57H,24,50-51H2/b12-5+,22-6+.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate has a molecular weight of 850.72 g/mol, XLogP of 7.81, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is sourced from PubChem (CID 87168585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).