tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate

C150H183N3O23 — CID 159087734

IUPACtert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate
SMILESC=Cc1ccc(C(C#N)CCC(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OC(C)OCC)cc1.C=Cc1ccc(OC2CCCCO2)cc1.CCOC(C)Oc1ccc(C(C(C)c2ccc(O)cc2)C(c2ccc(OC3CCCCO3)cc2)C(C)c2ccc(C(C#N)CCC(=O)OC(C)(C)C)cc2)cc1.CCOC(C)Oc1ccc(C(C(C)c2ccc(OC(C)=O)cc2)C(c2ccc(OC3CCCCO3)cc2)C(C)c2ccc(C(C#N)CCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C50H61NO8.C48H59NO7.C17H21NO2.C13H16O2.C12H16O2.C10H10O2/c1-9-54-36(5)57-44-26-19-40(20-27-44)49(34(3)38-17-24-43(25-18-38)56-35(4)52)48(41-21-28-45(29-22-41)58-47-12-10-11-31-55-47)33(2)37-13-15-39(16-14-37)42(32-51)23-30-46(53)59-50(6,7)8;1-8-52-34(4)54-42-25-18-38(19-26-42)47(33(3)36-16-23-41(50)24-17-36)46(39-20-27-43(28-21-39)55-45-11-9-10-30-53-45)32(2)35-12-14-37(15-13-35)40(31-49)22-29-44(51)56-48(5,6)7;1-5-13-6-8-14(9-7-13)15(12-18)10-11-16(19)20-17(2,3)4;1-2-11-6-8-12(9-7-11)15-13-5-3-4-10-14-13;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-3-9-4-6-10(7-5-9)12-8(2)11/h13-22,24-29,33-34,36,42,47-49H,9-12,23,30-31H2,1-8H3;12-21,23-28,32-34,40,45-47,50H,8-11,22,29-30H2,1-7H3;5-9,15H,1,10-11H2,2-4H3;2,6-9,13H,1,3-5,10H2;4,6-10H,1,5H2,2-3H3;3-7H,1H2,2H3
InChIKeyKBQSDOLWQBBNKL-UHFFFAOYSA-N
MW2396.11 g/mol
LogP35.38
Rot. Bonds50

About tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate

tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate (PubChem CID 159087734) has the molecular formula C150H183N3O23 and a molecular weight of 2396.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate
PubChem CID159087734
Molecular FormulaC150H183N3O23
Molecular Weight2396.11 g/mol
Exact Mass2394.32
IUPAC Nametert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate
SMILESC=Cc1ccc(C(C#N)CCC(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OC(C)OCC)cc1.C=Cc1ccc(OC2CCCCO2)cc1.CCOC(C)Oc1ccc(C(C(C)c2ccc(O)cc2)C(c2ccc(OC3CCCCO3)cc2)C(C)c2ccc(C(C#N)CCC(=O)OC(C)(C)C)cc2)cc1.CCOC(C)Oc1ccc(C(C(C)c2ccc(OC(C)=O)cc2)C(c2ccc(OC3CCCCO3)cc2)C(C)c2ccc(C(C#N)CCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C50H61NO8.C48H59NO7.C17H21NO2.C13H16O2.C12H16O2.C10H10O2/c1-9-54-36(5)57-44-26-19-40(20-27-44)49(34(3)38-17-24-43(25-18-38)56-35(4)52)48(41-21-28-45(29-22-41)58-47-12-10-11-31-55-47)33(2)37-13-15-39(16-14-37)42(32-51)23-30-46(53)59-50(6,7)8;1-8-52-34(4)54-42-25-18-38(19-26-42)47(33(3)36-16-23-41(50)24-17-36)46(39-20-27-43(28-21-39)55-45-11-9-10-30-53-45)32(2)35-12-14-37(15-13-35)40(31-49)22-29-44(51)56-48(5,6)7;1-5-13-6-8-14(9-7-13)15(12-18)10-11-16(19)20-17(2,3)4;1-2-11-6-8-12(9-7-11)15-13-5-3-4-10-14-13;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-3-9-4-6-10(7-5-9)12-8(2)11/h13-22,24-29,33-34,36,42,47-49H,9-12,23,30-31H2,1-8H3;12-21,23-28,32-34,40,45-47,50H,8-11,22,29-30H2,1-7H3;5-9,15H,1,10-11H2,2-4H3;2,6-9,13H,1,3-5,10H2;4,6-10H,1,5H2,2-3H3;3-7H,1H2,2H3
InChIKeyKBQSDOLWQBBNKL-UHFFFAOYSA-N
XLogP35.38
TPSA333.86 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002396.11
LogP ≤ 535.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate with MolForge

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Related Compounds

tert-butyl (4-ethenylphenyl) carbonate;tert-butyl (4-prop-1-en-2-ylphenyl) carbonate;1-ethenyl-4-(1-ethoxyethoxy)benzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;4-ethenylphenol;1-[1-(4-ethenylphenoxy)ethoxy]adamantane;2-[(4-ethenylphenoxy)methoxy]adamantane;2-[(4-ethenylphenoxy)methoxymethyl]adamantane;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate;(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate;4-prop-1-en-2-ylphenol;(4-prop-1-en-2-ylphenyl) acetate
CID 159364951
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
CID 87583156
4-(oxan-2-yloxy)phenol
CID 11745519
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis((2-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate
CID 158769908
1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-4-[1-(cyclohexylmethoxy)ethoxy]benzene);pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)-trimethylsilane;(4-butan-2-ylphenyl) acetate;(4-butan-2-ylphenyl) tert-butyl carbonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 158906861
2-(4-ethenylphenoxy)oxane;styrene
CID 161099420
tert-butyl 4,4-bis[4-(oxolan-2-yloxy)phenyl]pentanoate
CID 18680587
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
CID 54137263
(4-ethenylphenyl) acetate;oxirane
CID 158488844
ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 161008848

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate?
The IUPAC name of tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate (CID 159087734) is tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate.
What is the SMILES notation for tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate?
The canonical SMILES for tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate is C=Cc1ccc(C(C#N)CCC(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OC(C)OCC)cc1.C=Cc1ccc(OC2CCCCO2)cc1.CCOC(C)Oc1ccc(C(C(C)c2ccc(O)cc2)C(c2ccc(OC3CCCCO3)cc2)C(C)c2ccc(C(C#N)CCC(=O)OC(C)(C)C)cc2)cc1.CCOC(C)Oc1ccc(C(C(C)c2ccc(OC(C)=O)cc2)C(c2ccc(OC3CCCCO3)cc2)C(C)c2ccc(C(C#N)CCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate?
The InChIKey is KBQSDOLWQBBNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61NO8.C48H59NO7.C17H21NO2.C13H16O2.C12H16O2.C10H10O2/c1-9-54-36(5)57-44-26-19-40(20-27-44)49(34(3)38-17-24-43(25-18-38)56-35(4)52)48(41-21-28-45(29-22-41)58-47-12-10-11-31-55-47)33(2)37-13-15-39(16-14-37)42(32-51)23-30-46(53)59-50(6,7)8;1-8-52-34(4)54-42-25-18-38(19-26-42)47(33(3)36-16-23-41(50)24-17-36)46(39-20-27-43(28-21-39)55-45-11-9-10-30-53-45)32(2)35-12-14-37(15-13-35)40(31-49)22-29-44(51)56-48(5,6)7;1-5-13-6-8-14(9-7-13)15(12-18)10-11-16(19)20-17(2,3)4;1-2-11-6-8-12(9-7-11)15-13-5-3-4-10-14-13;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-3-9-4-6-10(7-5-9)12-8(2)11/h13-22,24-29,33-34,36,42,47-49H,9-12,23,30-31H2,1-8H3;12-21,23-28,32-34,40,45-47,50H,8-11,22,29-30H2,1-7H3;5-9,15H,1,10-11H2,2-4H3;2,6-9,13H,1,3-5,10H2;4,6-10H,1,5H2,2-3H3;3-7H,1H2,2H3.
What are the key properties of tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate?
tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate has a molecular weight of 2396.11 g/mol, XLogP of 35.38, 50 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(4-acetyloxyphenyl)-4-[4-(1-ethoxyethoxy)phenyl]-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]-4-cyanobutanoate;tert-butyl 4-cyano-4-(4-ethenylphenyl)butanoate;tert-butyl 4-cyano-4-[4-[4-[4-(1-ethoxyethoxy)phenyl]-5-(4-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]hexan-2-yl]phenyl]butanoate;1-ethenyl-4-(1-ethoxyethoxy)benzene;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate is sourced from PubChem (CID 159087734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).