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

C69H58F6N4O11S — CID 101218551

IUPAC2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
SMILESCCN(CCCCCCOC(=O)c1ccccc1C(=O)O)c1ccc(/C=C/C=C/c2ccc(/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)s2)cc1
InChIInChI=1S/C69H58F6N4O11S/c1-3-79(34-10-4-5-11-35-85-68(83)58-16-9-8-15-57(58)66(80)81)50-23-17-45(18-24-50)13-6-7-14-55-29-30-56(91-55)31-32-60-59(42-78)61(49(40-76)41-77)90-69(60,2)33-12-36-84-67(82)48-37-53(86-43-46-19-25-51(26-20-46)88-64(74)62(70)71)39-54(38-48)87-44-47-21-27-52(28-22-47)89-65(75)63(72)73/h6-9,13-32,37-39H,3-5,10-12,33-36,43-44H2,1-2H3,(H,80,81)/b13-6+,14-7+,32-31+
InChIKeyPSWPUHRWJVVDPC-JBRFNULOSA-N
MW1265.29 g/mol
LogP16.96
Rot. Bonds31

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

2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid (PubChem CID 101218551) has the molecular formula C69H58F6N4O11S and a molecular weight of 1265.29 g/mol. Its IUPAC name is 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
PubChem CID101218551
Molecular FormulaC69H58F6N4O11S
Molecular Weight1265.29 g/mol
Exact Mass1264.37
IUPAC Name2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
SMILESCCN(CCCCCCOC(=O)c1ccccc1C(=O)O)c1ccc(/C=C/C=C/c2ccc(/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)s2)cc1
InChIInChI=1S/C69H58F6N4O11S/c1-3-79(34-10-4-5-11-35-85-68(83)58-16-9-8-15-57(58)66(80)81)50-23-17-45(18-24-50)13-6-7-14-55-29-30-56(91-55)31-32-60-59(42-78)61(49(40-76)41-77)90-69(60,2)33-12-36-84-67(82)48-37-53(86-43-46-19-25-51(26-20-46)88-64(74)62(70)71)39-54(38-48)87-44-47-21-27-52(28-22-47)89-65(75)63(72)73/h6-9,13-32,37-39H,3-5,10-12,33-36,43-44H2,1-2H3,(H,80,81)/b13-6+,14-7+,32-31+
InChIKeyPSWPUHRWJVVDPC-JBRFNULOSA-N
XLogP16.96
TPSA210.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.29
LogP ≤ 516.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
The IUPAC name of 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid (CID 101218551) is 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid is CCN(CCCCCCOC(=O)c1ccccc1C(=O)O)c1ccc(/C=C/C=C/c2ccc(/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)s2)cc1.
What is the InChIKey of 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
The InChIKey is PSWPUHRWJVVDPC-JBRFNULOSA-N. The full InChI is InChI=1S/C69H58F6N4O11S/c1-3-79(34-10-4-5-11-35-85-68(83)58-16-9-8-15-57(58)66(80)81)50-23-17-45(18-24-50)13-6-7-14-55-29-30-56(91-55)31-32-60-59(42-78)61(49(40-76)41-77)90-69(60,2)33-12-36-84-67(82)48-37-53(86-43-46-19-25-51(26-20-46)88-64(74)62(70)71)39-54(38-48)87-44-47-21-27-52(28-22-47)89-65(75)63(72)73/h6-9,13-32,37-39H,3-5,10-12,33-36,43-44H2,1-2H3,(H,80,81)/b13-6+,14-7+,32-31+.
What are the key properties of 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid?
2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid has a molecular weight of 1265.29 g/mol, XLogP of 16.96, 31 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(1E,3E)-4-[5-[(E)-2-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid is sourced from PubChem (CID 101218551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).