[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate

C57H52F6N2O10 — CID 87168753

IUPAC[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
SMILESNc1ccc(CC(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C57H52F6N2O10/c58-55(59,60)31-1-33-72-47-22-26-49(27-23-47)74-52(68)42-13-3-38(4-14-42)11-21-46(66)37-54(35-40-7-17-44(64)18-8-40,36-41-9-19-45(65)20-10-41)57(70,71)51(67)30-12-39-5-15-43(16-6-39)53(69)75-50-28-24-48(25-29-50)73-34-2-32-56(61,62)63/h3-30,70-71H,1-2,31-37,64-65H2/b21-11+,30-12+
InChIKeyZVXUVGCSNBRXKG-SFIVMLOGSA-N
MW1039.03 g/mol
LogP11.14
Rot. Bonds24

About [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate

[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (PubChem CID 87168753) has the molecular formula C57H52F6N2O10 and a molecular weight of 1039.03 g/mol. Its IUPAC name is [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.

Molecular Properties

Compound Name[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
PubChem CID87168753
Molecular FormulaC57H52F6N2O10
Molecular Weight1039.03 g/mol
Exact Mass1038.35
IUPAC Name[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
SMILESNc1ccc(CC(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C57H52F6N2O10/c58-55(59,60)31-1-33-72-47-22-26-49(27-23-47)74-52(68)42-13-3-38(4-14-42)11-21-46(66)37-54(35-40-7-17-44(64)18-8-40,36-41-9-19-45(65)20-10-41)57(70,71)51(67)30-12-39-5-15-43(16-6-39)53(69)75-50-28-24-48(25-29-50)73-34-2-32-56(61,62)63/h3-30,70-71H,1-2,31-37,64-65H2/b21-11+,30-12+
InChIKeyZVXUVGCSNBRXKG-SFIVMLOGSA-N
XLogP11.14
TPSA197.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.03
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate with MolForge

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Related Compounds

[4-[5,5-bis[(4-aminophenyl)methyl]-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 91400287
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 87168828
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
CID 87515260
[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[4-(3-methoxypropyl)cyclohexanecarbonyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-(3-methoxypropyl)cyclohexane-1-carboxylate
CID 91612905
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 89404480
5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
CID 91536996
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate
CID 91101904
[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

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The IUPAC name of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (CID 87168753) is [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate.
What is the SMILES notation for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The canonical SMILES for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is Nc1ccc(CC(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The InChIKey is ZVXUVGCSNBRXKG-SFIVMLOGSA-N. The full InChI is InChI=1S/C57H52F6N2O10/c58-55(59,60)31-1-33-72-47-22-26-49(27-23-47)74-52(68)42-13-3-38(4-14-42)11-21-46(66)37-54(35-40-7-17-44(64)18-8-40,36-41-9-19-45(65)20-10-41)57(70,71)51(67)30-12-39-5-15-43(16-6-39)53(69)75-50-28-24-48(25-29-50)73-34-2-32-56(61,62)63/h3-30,70-71H,1-2,31-37,64-65H2/b21-11+,30-12+.
What are the key properties of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate has a molecular weight of 1039.03 g/mol, XLogP of 11.14, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is sourced from PubChem (CID 87168753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).