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

C67H79N3O16S — CID 172945894

IUPAC4-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
SMILESC=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C)cc5)CC4)c(/C=N/N(CCOC(=O)C=C)c4nc5ccccc5s4)c3)CC2)cc1
InChIInChI=1S/C57H61N3O13S.C10H18O3/c1-4-51(61)68-34-11-7-6-10-33-67-44-26-28-46(29-27-44)71-54(64)39-16-18-41(19-17-39)55(65)72-47-30-31-49(73-56(66)42-22-20-40(21-23-42)53(63)70-45-24-14-38(3)15-25-45)43(36-47)37-58-60(32-35-69-52(62)5-2)57-59-48-12-8-9-13-50(48)74-57;1-3-10(11)13-9-7-5-4-6-8-12-2/h4-5,8-9,12-15,24-31,36-37,39-42H,1-2,6-7,10-11,16-23,32-35H2,3H3;3H,1,4-9H2,2H3/b58-37+;
InChIKeyDCIQGHRBYCBMBE-HHTPFCROSA-N
MW1214.44 g/mol
LogP12.40
Rot. Bonds32

About 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

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 (PubChem CID 172945894) has the molecular formula C67H79N3O16S and a molecular weight of 1214.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID172945894
Molecular FormulaC67H79N3O16S
Molecular Weight1214.44 g/mol
Exact Mass1213.52
IUPAC Name4-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
SMILESC=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C)cc5)CC4)c(/C=N/N(CCOC(=O)C=C)c4nc5ccccc5s4)c3)CC2)cc1
InChIInChI=1S/C57H61N3O13S.C10H18O3/c1-4-51(61)68-34-11-7-6-10-33-67-44-26-28-46(29-27-44)71-54(64)39-16-18-41(19-17-39)55(65)72-47-30-31-49(73-56(66)42-22-20-40(21-23-42)53(63)70-45-24-14-38(3)15-25-45)43(36-47)37-58-60(32-35-69-52(62)5-2)57-59-48-12-8-9-13-50(48)74-57;1-3-10(11)13-9-7-5-4-6-8-12-2/h4-5,8-9,12-15,24-31,36-37,39-42H,1-2,6-7,10-11,16-23,32-35H2,3H3;3H,1,4-9H2,2H3/b58-37+;
InChIKeyDCIQGHRBYCBMBE-HHTPFCROSA-N
XLogP12.40
TPSA231.05 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.44
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-[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 with MolForge

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Related Compounds

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(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-[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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417133
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 139537963
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(phenacyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128365
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
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-[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-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 130417180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C)cc5)CC4)c(/C=N/N(CCOC(=O)C=C)c4nc5ccccc5s4)c3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is DCIQGHRBYCBMBE-HHTPFCROSA-N. The full InChI is InChI=1S/C57H61N3O13S.C10H18O3/c1-4-51(61)68-34-11-7-6-10-33-67-44-26-28-46(29-27-44)71-54(64)39-16-18-41(19-17-39)55(65)72-47-30-31-49(73-56(66)42-22-20-40(21-23-42)53(63)70-45-24-14-38(3)15-25-45)43(36-47)37-58-60(32-35-69-52(62)5-2)57-59-48-12-8-9-13-50(48)74-57;1-3-10(11)13-9-7-5-4-6-8-12-2/h4-5,8-9,12-15,24-31,36-37,39-42H,1-2,6-7,10-11,16-23,32-35H2,3H3;3H,1,4-9H2,2H3/b58-37+;.
What are the key properties of 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?
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 has a molecular weight of 1214.44 g/mol, XLogP of 12.40, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172945894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).