2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid

C72H66F6N4O11 — CID 101218552

IUPAC2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
SMILESCCN(CCCCCCOC(=O)c1ccccc1C(=O)O)c1ccc(/C=C/C2=C/C(=C\C=C\C3=C(C#N)C(=C(C#N)C#N)OC3(C)CCCOC(=O)c3cc(OCc4ccc(OC(F)=C(F)F)cc4)cc(OCc4ccc(OC(F)=C(F)F)cc4)c3)CC(C)(C)C2)cc1
InChIInChI=1S/C72H66F6N4O11/c1-5-82(33-10-6-7-11-34-88-70(86)60-16-9-8-15-59(60)68(83)84)54-26-20-47(21-27-54)18-19-51-36-50(40-71(2,3)41-51)14-12-17-62-61(44-81)63(53(42-79)43-80)93-72(62,4)32-13-35-87-69(85)52-37-57(89-45-48-22-28-55(29-23-48)91-66(77)64(73)74)39-58(38-52)90-46-49-24-30-56(31-25-49)92-67(78)65(75)76/h8-9,12,14-31,36-39H,5-7,10-11,13,32-35,40-41,45-46H2,1-4H3,(H,83,84)/b17-12+,19-18+,50-14+
InChIKeyCLEITXVEQHZVIR-MZSLRIGJSA-N
MW1277.32 g/mol
LogP17.40
Rot. Bonds30

About 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid

2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid (PubChem CID 101218552) has the molecular formula C72H66F6N4O11 and a molecular weight of 1277.32 g/mol. Its IUPAC name is 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
PubChem CID101218552
Molecular FormulaC72H66F6N4O11
Molecular Weight1277.32 g/mol
Exact Mass1276.46
IUPAC Name2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
SMILESCCN(CCCCCCOC(=O)c1ccccc1C(=O)O)c1ccc(/C=C/C2=C/C(=C\C=C\C3=C(C#N)C(=C(C#N)C#N)OC3(C)CCCOC(=O)c3cc(OCc4ccc(OC(F)=C(F)F)cc4)cc(OCc4ccc(OC(F)=C(F)F)cc4)c3)CC(C)(C)C2)cc1
InChIInChI=1S/C72H66F6N4O11/c1-5-82(33-10-6-7-11-34-88-70(86)60-16-9-8-15-59(60)68(83)84)54-26-20-47(21-27-54)18-19-51-36-50(40-71(2,3)41-51)14-12-17-62-61(44-81)63(53(42-79)43-80)93-72(62,4)32-13-35-87-69(85)52-37-57(89-45-48-22-28-55(29-23-48)91-66(77)64(73)74)39-58(38-52)90-46-49-24-30-56(31-25-49)92-67(78)65(75)76/h8-9,12,14-31,36-39H,5-7,10-11,13,32-35,40-41,45-46H2,1-4H3,(H,83,84)/b17-12+,19-18+,50-14+
InChIKeyCLEITXVEQHZVIR-MZSLRIGJSA-N
XLogP17.40
TPSA210.66 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.32
LogP ≤ 517.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid with MolForge

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Related Compounds

2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
CID 123890205
2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-N-[4-oxo-4-[4-(1,2,2-trifluoroethenoxy)phenyl]butyl]anilino]ethyl 4-(1,2,2-trifluoroethenoxy)benzoate
CID 89372438
1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate
CID 177412066
2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate
CID 102176332
2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate
CID 165034522
2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 102395134
2-[3-[(E)-2-[4-(N-(4-formylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 122383227
2-[4-[(E,3E)-3-[3-[(E)-2-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile
CID 21305728
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(diethylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102526824
1-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethanone
CID 163885683
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
CID 160875256
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88550943

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
The IUPAC name of 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid (CID 101218552) is 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid is CCN(CCCCCCOC(=O)c1ccccc1C(=O)O)c1ccc(/C=C/C2=C/C(=C\C=C\C3=C(C#N)C(=C(C#N)C#N)OC3(C)CCCOC(=O)c3cc(OCc4ccc(OC(F)=C(F)F)cc4)cc(OCc4ccc(OC(F)=C(F)F)cc4)c3)CC(C)(C)C2)cc1.
What is the InChIKey of 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
The InChIKey is CLEITXVEQHZVIR-MZSLRIGJSA-N. The full InChI is InChI=1S/C72H66F6N4O11/c1-5-82(33-10-6-7-11-34-88-70(86)60-16-9-8-15-59(60)68(83)84)54-26-20-47(21-27-54)18-19-51-36-50(40-71(2,3)41-51)14-12-17-62-61(44-81)63(53(42-79)43-80)93-72(62,4)32-13-35-87-69(85)52-37-57(89-45-48-22-28-55(29-23-48)91-66(77)64(73)74)39-58(38-52)90-46-49-24-30-56(31-25-49)92-67(78)65(75)76/h8-9,12,14-31,36-39H,5-7,10-11,13,32-35,40-41,45-46H2,1-4H3,(H,83,84)/b17-12+,19-18+,50-14+.
What are the key properties of 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid has a molecular weight of 1277.32 g/mol, XLogP of 17.40, 30 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid is sourced from PubChem (CID 101218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).