[4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate

C75H59F6N5O10S — CID 101352194

IUPAC[4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate
SMILESCCN(CCCCCCO)c1ccc(/C=C/c2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3cccc(OCc4cc(OCc5ccc(C(=O)OCc6ccc(OC(F)=C(F)F)cc6)cc5)cc(OCc5ccc(C(=O)OCc6ccc(OC(F)=C(F)F)cc6)cc5)c4)c3)s2)cc1
InChIInChI=1S/C75H59F6N5O10S/c1-2-86(34-5-3-4-6-35-87)60-25-14-49(15-26-60)20-31-66-32-33-67(97-66)69(59(42-84)43-85)68(58(40-82)41-83)57-8-7-9-63(38-57)90-48-54-36-64(91-44-50-10-21-55(22-11-50)74(88)93-46-52-16-27-61(28-17-52)95-72(80)70(76)77)39-65(37-54)92-45-51-12-23-56(24-13-51)75(89)94-47-53-18-29-62(30-19-53)96-73(81)71(78)79/h7-33,36-39,87H,2-6,34-35,44-48H2,1H3/b31-20+
InChIKeyFTVSZANIJJVLCK-AJBULDERSA-N
MW1336.38 g/mol
LogP17.88
Rot. Bonds32

About [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate

[4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate (PubChem CID 101352194) has the molecular formula C75H59F6N5O10S and a molecular weight of 1336.38 g/mol. Its IUPAC name is [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate
PubChem CID101352194
Molecular FormulaC75H59F6N5O10S
Molecular Weight1336.38 g/mol
Exact Mass1335.39
IUPAC Name[4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate
SMILESCCN(CCCCCCO)c1ccc(/C=C/c2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3cccc(OCc4cc(OCc5ccc(C(=O)OCc6ccc(OC(F)=C(F)F)cc6)cc5)cc(OCc5ccc(C(=O)OCc6ccc(OC(F)=C(F)F)cc6)cc5)c4)c3)s2)cc1
InChIInChI=1S/C75H59F6N5O10S/c1-2-86(34-5-3-4-6-35-87)60-25-14-49(15-26-60)20-31-66-32-33-67(97-66)69(59(42-84)43-85)68(58(40-82)41-83)57-8-7-9-63(38-57)90-48-54-36-64(91-44-50-10-21-55(22-11-50)74(88)93-46-52-16-27-61(28-17-52)95-72(80)70(76)77)39-65(37-54)92-45-51-12-23-56(24-13-51)75(89)94-47-53-18-29-62(30-19-53)96-73(81)71(78)79/h7-33,36-39,87H,2-6,34-35,44-48H2,1H3/b31-20+
InChIKeyFTVSZANIJJVLCK-AJBULDERSA-N
XLogP17.88
TPSA217.38 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.38
LogP ≤ 517.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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 [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate?
The IUPAC name of [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate (CID 101352194) is [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate.
What is the SMILES notation for [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate?
The canonical SMILES for [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate is CCN(CCCCCCO)c1ccc(/C=C/c2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3cccc(OCc4cc(OCc5ccc(C(=O)OCc6ccc(OC(F)=C(F)F)cc6)cc5)cc(OCc5ccc(C(=O)OCc6ccc(OC(F)=C(F)F)cc6)cc5)c4)c3)s2)cc1.
What is the InChIKey of [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate?
The InChIKey is FTVSZANIJJVLCK-AJBULDERSA-N. The full InChI is InChI=1S/C75H59F6N5O10S/c1-2-86(34-5-3-4-6-35-87)60-25-14-49(15-26-60)20-31-66-32-33-67(97-66)69(59(42-84)43-85)68(58(40-82)41-83)57-8-7-9-63(38-57)90-48-54-36-64(91-44-50-10-21-55(22-11-50)74(88)93-46-52-16-27-61(28-17-52)95-72(80)70(76)77)39-65(37-54)92-45-51-12-23-56(24-13-51)75(89)94-47-53-18-29-62(30-19-53)96-73(81)71(78)79/h7-33,36-39,87H,2-6,34-35,44-48H2,1H3/b31-20+.
What are the key properties of [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate?
[4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate has a molecular weight of 1336.38 g/mol, XLogP of 17.88, 32 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,2-trifluoroethenoxy)phenyl]methyl 4-[[3-[[3-[1,1,4,4-tetracyano-3-[5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]buta-1,3-dien-2-yl]phenoxy]methyl]-5-[[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxycarbonyl]phenyl]methoxy]phenoxy]methyl]benzoate is sourced from PubChem (CID 101352194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).