4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C71H79N3O13S — CID 135128344

IUPAC4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)=C5CCC5)CC4)c(/C=N/N(c4ccc(C)cc4)c4nc5ccccc5s4)c3)CC2)cc1
InChIInChI=1S/C71H79N3O13S/c1-4-65(75)82-45-14-8-6-12-43-80-57-33-37-59(38-34-57)84-67(50-17-16-18-50)51-23-25-54(26-24-51)70(79)87-63-42-41-61(47-55(63)48-72-74(56-31-21-49(3)22-32-56)71-73-62-19-10-11-20-64(62)88-71)86-69(78)53-29-27-52(28-30-53)68(77)85-60-39-35-58(36-40-60)81-44-13-7-9-15-46-83-66(76)5-2/h4-5,10-11,19-22,31-42,47-48,51-54H,1-2,6-9,12-18,23-30,43-46H2,3H3/b72-48+
InChIKeyODLLNOJVCWDUQY-OOBHSPGISA-N
MW1214.49 g/mol
LogP15.66
Rot. Bonds31

About 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 135128344) has the molecular formula C71H79N3O13S and a molecular weight of 1214.49 g/mol. Its IUPAC name is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID135128344
Molecular FormulaC71H79N3O13S
Molecular Weight1214.49 g/mol
Exact Mass1213.53
IUPAC Name4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)=C5CCC5)CC4)c(/C=N/N(c4ccc(C)cc4)c4nc5ccccc5s4)c3)CC2)cc1
InChIInChI=1S/C71H79N3O13S/c1-4-65(75)82-45-14-8-6-12-43-80-57-33-37-59(38-34-57)84-67(50-17-16-18-50)51-23-25-54(26-24-51)70(79)87-63-42-41-61(47-55(63)48-72-74(56-31-21-49(3)22-32-56)71-73-62-19-10-11-20-64(62)88-71)86-69(78)53-29-27-52(28-30-53)68(77)85-60-39-35-58(36-40-60)81-44-13-7-9-15-46-83-66(76)5-2/h4-5,10-11,19-22,31-42,47-48,51-54H,1-2,6-9,12-18,23-30,43-46H2,3H3/b72-48+
InChIKeyODLLNOJVCWDUQY-OOBHSPGISA-N
XLogP15.66
TPSA187.68 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.49
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187868
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 172945894
4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187862
4-O-[3-[[1,3-benzothiazol-2-yl(2-phenoxyethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123723722
4-O-[3-[[1,3-benzothiazol-2-yl(2-methylpropyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123765410
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate;6-(4-methylphenoxy)hexyl prop-2-enoate
CID 172921693
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde
CID 172950171
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187904
4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128370
4-O-[3-[[1,3-benzothiazol-2-yl-[2-(1,3-dioxan-2-yl)ethyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123823904
[2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 139445084

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 135128344) is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)=C5CCC5)CC4)c(/C=N/N(c4ccc(C)cc4)c4nc5ccccc5s4)c3)CC2)cc1.
What is the InChIKey of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is ODLLNOJVCWDUQY-OOBHSPGISA-N. The full InChI is InChI=1S/C71H79N3O13S/c1-4-65(75)82-45-14-8-6-12-43-80-57-33-37-59(38-34-57)84-67(50-17-16-18-50)51-23-25-54(26-24-51)70(79)87-63-42-41-61(47-55(63)48-72-74(56-31-21-49(3)22-32-56)71-73-62-19-10-11-20-64(62)88-71)86-69(78)53-29-27-52(28-30-53)68(77)85-60-39-35-58(36-40-60)81-44-13-7-9-15-46-83-66(76)5-2/h4-5,10-11,19-22,31-42,47-48,51-54H,1-2,6-9,12-18,23-30,43-46H2,3H3/b72-48+.
What are the key properties of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1214.49 g/mol, XLogP of 15.66, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-[4-[cyclobutylidene-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135128344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).