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

C53H42F8N2O10 — CID 87168868

IUPAC[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
SMILESNc1ccc(CC(Cc2ccc(N)cc2)(C(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)C(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C53H42F8N2O10/c54-49(55)52(58,59)72-41-23-19-39(20-24-41)70-47(68)35-11-1-31(2-12-35)9-27-43(64)45(66)51(29-33-5-15-37(62)16-6-33,30-34-7-17-38(63)18-8-34)46(67)44(65)28-10-32-3-13-36(14-4-32)48(69)71-40-21-25-42(26-22-40)73-53(60,61)50(56)57/h1-28,45-46,49-50,66-67H,29-30,62-63H2/b27-9+,28-10+
InChIKeyQNZCKTBZBKJRNB-YEBYOEETSA-N
MW1018.91 g/mol
LogP9.82
Rot. Bonds22

About [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-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)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (PubChem CID 87168868) has the molecular formula C53H42F8N2O10 and a molecular weight of 1018.91 g/mol. Its IUPAC name is [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-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)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
PubChem CID87168868
Molecular FormulaC53H42F8N2O10
Molecular Weight1018.91 g/mol
Exact Mass1018.27
IUPAC Name[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
SMILESNc1ccc(CC(Cc2ccc(N)cc2)(C(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)C(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C53H42F8N2O10/c54-49(55)52(58,59)72-41-23-19-39(20-24-41)70-47(68)35-11-1-31(2-12-35)9-27-43(64)45(66)51(29-33-5-15-37(62)16-6-33,30-34-7-17-38(63)18-8-34)46(67)44(65)28-10-32-3-13-36(14-4-32)48(69)71-40-21-25-42(26-22-40)73-53(60,61)50(56)57/h1-28,45-46,49-50,66-67H,29-30,62-63H2/b27-9+,28-10+
InChIKeyQNZCKTBZBKJRNB-YEBYOEETSA-N
XLogP9.82
TPSA197.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.91
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate with MolForge

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Related Compounds

[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87169078
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
[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
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168913
[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
CID 175176633
[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
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 68612427
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-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)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate (CID 87168868) is [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-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)-5,5-bis[(4-aminophenyl)methyl]-4,6-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)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is Nc1ccc(CC(Cc2ccc(N)cc2)(C(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)C(O)C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)C(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate?
The InChIKey is QNZCKTBZBKJRNB-YEBYOEETSA-N. The full InChI is InChI=1S/C53H42F8N2O10/c54-49(55)52(58,59)72-41-23-19-39(20-24-41)70-47(68)35-11-1-31(2-12-35)9-27-43(64)45(66)51(29-33-5-15-37(62)16-6-33,30-34-7-17-38(63)18-8-34)46(67)44(65)28-10-32-3-13-36(14-4-32)48(69)71-40-21-25-42(26-22-40)73-53(60,61)50(56)57/h1-28,45-46,49-50,66-67H,29-30,62-63H2/b27-9+,28-10+.
What are the key properties of [4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-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)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate has a molecular weight of 1018.91 g/mol, XLogP of 9.82, 22 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)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate is sourced from PubChem (CID 87168868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).