[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate

C47H40F6N2O12 — CID 87169081

IUPAC[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
SMILESCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F
InChIInChI=1S/C47H40F6N2O12/c1-62-40-21-29(9-18-38(40)64-25-45(48,49)50)43(58)66-33-13-4-27(5-14-33)3-12-32(56)24-36(35-17-11-31(54)23-37(35)55)47(60,61)42(57)20-8-28-6-15-34(16-7-28)67-44(59)30-10-19-39(41(22-30)63-2)65-26-46(51,52)53/h3-23,36,60-61H,24-26,54-55H2,1-2H3/b12-3+,20-8+
InChIKeyYANPFMYKOQDSTQ-GWINPEDYSA-N
MW938.83 g/mol
LogP7.91
Rot. Bonds19

About [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate

[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 87169081) has the molecular formula C47H40F6N2O12 and a molecular weight of 938.83 g/mol. Its IUPAC name is [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Name[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
PubChem CID87169081
Molecular FormulaC47H40F6N2O12
Molecular Weight938.83 g/mol
Exact Mass938.25
IUPAC Name[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
SMILESCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F
InChIInChI=1S/C47H40F6N2O12/c1-62-40-21-29(9-18-38(40)64-25-45(48,49)50)43(58)66-33-13-4-27(5-14-33)3-12-32(56)24-36(35-17-11-31(54)23-37(35)55)47(60,61)42(57)20-8-28-6-15-34(16-7-28)67-44(59)30-10-19-39(41(22-30)63-2)65-26-46(51,52)53/h3-23,36,60-61H,24-26,54-55H2,1-2H3/b12-3+,20-8+
InChIKeyYANPFMYKOQDSTQ-GWINPEDYSA-N
XLogP7.91
TPSA216.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate with MolForge

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Related Compounds

[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
[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 173022344
[4-[(1E,8E)-5-[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175175955
[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
[4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 91442010
[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 173076283
[4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175181208
[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 87168900
[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
5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione
CID 68613551
[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate
CID 87168977
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate (CID 87169081) is [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate is COc1cc(C(=O)Oc2ccc(/C=C/C(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCC(F)(F)F.
What is the InChIKey of [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is YANPFMYKOQDSTQ-GWINPEDYSA-N. The full InChI is InChI=1S/C47H40F6N2O12/c1-62-40-21-29(9-18-38(40)64-25-45(48,49)50)43(58)66-33-13-4-27(5-14-33)3-12-32(56)24-36(35-17-11-31(54)23-37(35)55)47(60,61)42(57)20-8-28-6-15-34(16-7-28)67-44(59)30-10-19-39(41(22-30)63-2)65-26-46(51,52)53/h3-23,36,60-61H,24-26,54-55H2,1-2H3/b12-3+,20-8+.
What are the key properties of [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate?
[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 938.83 g/mol, XLogP of 7.91, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 87169081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).