bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate

C90H101NO28S4 — CID 134483807

IUPACbis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
SMILESCCCCNOC(=O)c1ccc(OC(=O)C2CCC(OC(=O)/C(C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)=C3\Sc4c(OC(C)=O)c5c(c(OC(C)O)c4S3)SC(=C(C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)S5)CC2)cc1
InChIInChI=1S/C90H101NO28S4/c1-7-11-47-91-119-84(101)60-29-45-64(46-30-60)114-83(100)59-27-43-68(44-28-59)118-88(105)70(87(104)117-67-41-25-58(26-42-67)82(99)113-63-35-19-55(20-36-63)79(96)108-50-14-10-4)90-122-75-71(109-51(5)92)73-74(72(76(75)123-90)110-52(6)93)121-89(120-73)69(85(102)115-65-37-21-56(22-38-65)80(97)111-61-31-15-53(16-32-61)77(94)106-48-12-8-2)86(103)116-66-39-23-57(24-40-66)81(98)112-62-33-17-54(18-34-62)78(95)107-49-13-9-3/h15-20,29-36,45-46,51,56-59,65-68,91-92H,7-14,21-28,37-44,47-50H2,1-6H3/b89-69?,90-70-
InChIKeySHIPOGHAJHWGRC-SNLPDSLYSA-N
MW1773.04 g/mol
LogP16.31
Rot. Bonds36

About bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate

bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate (PubChem CID 134483807) has the molecular formula C90H101NO28S4 and a molecular weight of 1773.04 g/mol. Its IUPAC name is bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate.

Molecular Properties

Compound Namebis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
PubChem CID134483807
Molecular FormulaC90H101NO28S4
Molecular Weight1773.04 g/mol
Exact Mass1771.54
IUPAC Namebis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
SMILESCCCCNOC(=O)c1ccc(OC(=O)C2CCC(OC(=O)/C(C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)=C3\Sc4c(OC(C)=O)c5c(c(OC(C)O)c4S3)SC(=C(C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)S5)CC2)cc1
InChIInChI=1S/C90H101NO28S4/c1-7-11-47-91-119-84(101)60-29-45-64(46-30-60)114-83(100)59-27-43-68(44-28-59)118-88(105)70(87(104)117-67-41-25-58(26-42-67)82(99)113-63-35-19-55(20-36-63)79(96)108-50-14-10-4)90-122-75-71(109-51(5)92)73-74(72(76(75)123-90)110-52(6)93)121-89(120-73)69(85(102)115-65-37-21-56(22-38-65)80(97)111-61-31-15-53(16-32-61)77(94)106-48-12-8-2)86(103)116-66-39-23-57(24-40-66)81(98)112-62-33-17-54(18-34-62)78(95)107-49-13-9-3/h15-20,29-36,45-46,51,56-59,65-68,91-92H,7-14,21-28,37-44,47-50H2,1-6H3/b89-69?,90-70-
InChIKeySHIPOGHAJHWGRC-SNLPDSLYSA-N
XLogP16.31
TPSA383.39 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.04
LogP ≤ 516.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate with MolForge

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Related Compounds

butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate
CID 158086716
bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 89155618
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
CID 89155556
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
4-O-[6-[6-[6-[6-[6-[4-(4-acetyloxyphenoxy)carbonylphenoxy]hexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 164936534
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
CID 158933803
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
CID 70387000

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
The IUPAC name of bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate (CID 134483807) is bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate.
What is the SMILES notation for bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
The canonical SMILES for bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate is CCCCNOC(=O)c1ccc(OC(=O)C2CCC(OC(=O)/C(C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)=C3\Sc4c(OC(C)=O)c5c(c(OC(C)O)c4S3)SC(=C(C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)C(=O)OC3CCC(C(=O)Oc4ccc(C(=O)OCCCC)cc4)CC3)S5)CC2)cc1.
What is the InChIKey of bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
The InChIKey is SHIPOGHAJHWGRC-SNLPDSLYSA-N. The full InChI is InChI=1S/C90H101NO28S4/c1-7-11-47-91-119-84(101)60-29-45-64(46-30-60)114-83(100)59-27-43-68(44-28-59)118-88(105)70(87(104)117-67-41-25-58(26-42-67)82(99)113-63-35-19-55(20-36-63)79(96)108-50-14-10-4)90-122-75-71(109-51(5)92)73-74(72(76(75)123-90)110-52(6)93)121-89(120-73)69(85(102)115-65-37-21-56(22-38-65)80(97)111-61-31-15-53(16-32-61)77(94)106-48-12-8-2)86(103)116-66-39-23-57(24-40-66)81(98)112-62-33-17-54(18-34-62)78(95)107-49-13-9-3/h15-20,29-36,45-46,51,56-59,65-68,91-92H,7-14,21-28,37-44,47-50H2,1-6H3/b89-69?,90-70-.
What are the key properties of bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate has a molecular weight of 1773.04 g/mol, XLogP of 16.31, 36 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl] 2-[(2Z)-8-acetyloxy-2-[1-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-3-[4-[4-(butylaminooxycarbonyl)phenoxy]carbonylcyclohexyl]oxy-1,3-dioxopropan-2-ylidene]-4-(1-hydroxyethoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate is sourced from PubChem (CID 134483807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).