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

C68H85N3O14S — CID 172921693

IUPAC4-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
SMILESC=CC(=O)OCCCCCCOc1ccc(C)cc1.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC)CC4)c(/C=N/N(c4nc5ccccc5s4)C(C)CCCC)c3)CC2)cc1
InChIInChI=1S/C52H63N3O11S.C16H22O3/c1-5-7-14-35(3)55(52-54-44-15-10-11-16-46(44)67-52)53-34-40-33-43(29-30-45(40)66-51(60)39-19-17-36(18-20-39)48(57)61-4)65-50(59)38-23-21-37(22-24-38)49(58)64-42-27-25-41(26-28-42)62-31-12-8-9-13-32-63-47(56)6-2;1-3-16(17)19-13-7-5-4-6-12-18-15-10-8-14(2)9-11-15/h6,10-11,15-16,25-30,33-39H,2,5,7-9,12-14,17-24,31-32H2,1,3-4H3;3,8-11H,1,4-7,12-13H2,2H3/b53-34+;
InChIKeyUIIXADBRGVKQEF-ATTBUQNLSA-N
MW1200.50 g/mol
LogP14.25
Rot. Bonds32

About 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

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 (PubChem CID 172921693) has the molecular formula C68H85N3O14S and a molecular weight of 1200.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID172921693
Molecular FormulaC68H85N3O14S
Molecular Weight1200.50 g/mol
Exact Mass1199.58
IUPAC Name4-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
SMILESC=CC(=O)OCCCCCCOc1ccc(C)cc1.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC)CC4)c(/C=N/N(c4nc5ccccc5s4)C(C)CCCC)c3)CC2)cc1
InChIInChI=1S/C52H63N3O11S.C16H22O3/c1-5-7-14-35(3)55(52-54-44-15-10-11-16-46(44)67-52)53-34-40-33-43(29-30-45(40)66-51(60)39-19-17-36(18-20-39)48(57)61-4)65-50(59)38-23-21-37(22-24-38)49(58)64-42-27-25-41(26-28-42)62-31-12-8-9-13-32-63-47(56)6-2;1-3-16(17)19-13-7-5-4-6-12-18-15-10-8-14(2)9-11-15/h6,10-11,15-16,25-30,33-39H,2,5,7-9,12-14,17-24,31-32H2,1,3-4H3;3,8-11H,1,4-7,12-13H2,2H3/b53-34+;
InChIKeyUIIXADBRGVKQEF-ATTBUQNLSA-N
XLogP14.25
TPSA204.75 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.50
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[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 with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417134
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-[(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-[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-[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-[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-[(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
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355
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-[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(hexyl)hydrazinylidene]methyl]naphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 168734528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCOc1ccc(C)cc1.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC)CC4)c(/C=N/N(c4nc5ccccc5s4)C(C)CCCC)c3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is UIIXADBRGVKQEF-ATTBUQNLSA-N. The full InChI is InChI=1S/C52H63N3O11S.C16H22O3/c1-5-7-14-35(3)55(52-54-44-15-10-11-16-46(44)67-52)53-34-40-33-43(29-30-45(40)66-51(60)39-19-17-36(18-20-39)48(57)61-4)65-50(59)38-23-21-37(22-24-38)49(58)64-42-27-25-41(26-28-42)62-31-12-8-9-13-32-63-47(56)6-2;1-3-16(17)19-13-7-5-4-6-12-18-15-10-8-14(2)9-11-15/h6,10-11,15-16,25-30,33-39H,2,5,7-9,12-14,17-24,31-32H2,1,3-4H3;3,8-11H,1,4-7,12-13H2,2H3/b53-34+;.
What are the key properties of 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?
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 has a molecular weight of 1200.50 g/mol, XLogP of 14.25, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172921693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).