[2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate

C72H86F2O10S2 — CID 172538939

IUPAC[2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C2CCC(C(=O)Oc3c4cc(-c5ccc(F)cc5C)sc4c(OC(=O)C4CCC(C5CCC(OCCCCCCCCOC(=O)C=C)CC5)CC4)c4cc(-c5ccc(F)cc5C)sc34)CC2)cc1
InChIInChI=1S/C72H86F2O10S2/c1-5-65(75)81-41-17-13-9-7-11-15-39-79-57-33-27-51(28-34-57)49-19-23-53(24-20-49)71(77)83-67-61-45-63(59-37-31-55(73)43-47(59)3)86-70(61)68(62-46-64(85-69(62)67)60-38-32-56(74)44-48(60)4)84-72(78)54-25-21-50(22-26-54)52-29-35-58(36-30-52)80-40-16-12-8-10-14-18-42-82-66(76)6-2/h5-6,27-28,31-34,37-38,43-46,49-50,52-54,58H,1-2,7-26,29-30,35-36,39-42H2,3-4H3
InChIKeyPNCOWQOESMUWCG-UHFFFAOYSA-N
MW1213.60 g/mol
LogP19.03
Rot. Bonds30

About [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate

[2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 172538939) has the molecular formula C72H86F2O10S2 and a molecular weight of 1213.60 g/mol. Its IUPAC name is [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID172538939
Molecular FormulaC72H86F2O10S2
Molecular Weight1213.60 g/mol
Exact Mass1212.56
IUPAC Name[2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C2CCC(C(=O)Oc3c4cc(-c5ccc(F)cc5C)sc4c(OC(=O)C4CCC(C5CCC(OCCCCCCCCOC(=O)C=C)CC5)CC4)c4cc(-c5ccc(F)cc5C)sc34)CC2)cc1
InChIInChI=1S/C72H86F2O10S2/c1-5-65(75)81-41-17-13-9-7-11-15-39-79-57-33-27-51(28-34-57)49-19-23-53(24-20-49)71(77)83-67-61-45-63(59-37-31-55(73)43-47(59)3)86-70(61)68(62-46-64(85-69(62)67)60-38-32-56(74)44-48(60)4)84-72(78)54-25-21-50(22-26-54)52-29-35-58(36-30-52)80-40-16-12-8-10-14-18-42-82-66(76)6-2/h5-6,27-28,31-34,37-38,43-46,49-50,52-54,58H,1-2,7-26,29-30,35-36,39-42H2,3-4H3
InChIKeyPNCOWQOESMUWCG-UHFFFAOYSA-N
XLogP19.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.60
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 145365764
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate
CID 145493654
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
CID 134412896
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate (CID 172538939) is [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCCCOc1ccc(C2CCC(C(=O)Oc3c4cc(-c5ccc(F)cc5C)sc4c(OC(=O)C4CCC(C5CCC(OCCCCCCCCOC(=O)C=C)CC5)CC4)c4cc(-c5ccc(F)cc5C)sc34)CC2)cc1.
What is the InChIKey of [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is PNCOWQOESMUWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86F2O10S2/c1-5-65(75)81-41-17-13-9-7-11-15-39-79-57-33-27-51(28-34-57)49-19-23-53(24-20-49)71(77)83-67-61-45-63(59-37-31-55(73)43-47(59)3)86-70(61)68(62-46-64(85-69(62)67)60-38-32-56(74)44-48(60)4)84-72(78)54-25-21-50(22-26-54)52-29-35-58(36-30-52)80-40-16-12-8-10-14-18-42-82-66(76)6-2/h5-6,27-28,31-34,37-38,43-46,49-50,52-54,58H,1-2,7-26,29-30,35-36,39-42H2,3-4H3.
What are the key properties of [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate?
[2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 1213.60 g/mol, XLogP of 19.03, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(4-fluoro-2-methylphenyl)-8-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]cyclohexanecarbonyl]oxythieno[2,3-f][1]benzothiol-4-yl] 4-[4-(8-prop-2-enoyloxyoctoxy)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).