4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C42H44F3N3O9S — CID 137395097

IUPAC4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)cc3/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C42H44F3N3O9S/c1-2-38(50)54-25-8-4-3-7-24-53-32-16-18-33(19-17-32)56-39(51)29-12-14-30(15-13-29)40(52)57-36-21-20-34(55-28-49)26-31(36)27-46-48(23-9-22-42(43,44)45)41-47-35-10-5-6-11-37(35)58-41/h2,5-6,10-11,16-21,26-30H,1,3-4,7-9,12-15,22-25H2/b46-27+
InChIKeyAGMSOPPWSFQRAE-FMBFATOISA-N
MW823.89 g/mol
LogP9.00
Rot. Bonds21

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 137395097) has the molecular formula C42H44F3N3O9S and a molecular weight of 823.89 g/mol. Its IUPAC name is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID137395097
Molecular FormulaC42H44F3N3O9S
Molecular Weight823.89 g/mol
Exact Mass823.28
IUPAC Name4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)cc3/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C42H44F3N3O9S/c1-2-38(50)54-25-8-4-3-7-24-53-32-16-18-33(19-17-32)56-39(51)29-12-14-30(15-13-29)40(52)57-36-21-20-34(55-28-49)26-31(36)27-46-48(23-9-22-42(43,44)45)41-47-35-10-5-6-11-37(35)58-41/h2,5-6,10-11,16-21,26-30H,1,3-4,7-9,12-15,22-25H2/b46-27+
InChIKeyAGMSOPPWSFQRAE-FMBFATOISA-N
XLogP9.00
TPSA142.92 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.89
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 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(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128353
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-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 126658696
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-[(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-[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-[[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-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-[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-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 140936769
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 137395097) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 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)cc3/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is AGMSOPPWSFQRAE-FMBFATOISA-N. The full InChI is InChI=1S/C42H44F3N3O9S/c1-2-38(50)54-25-8-4-3-7-24-53-32-16-18-33(19-17-32)56-39(51)29-12-14-30(15-13-29)40(52)57-36-21-20-34(55-28-49)26-31(36)27-46-48(23-9-22-42(43,44)45)41-47-35-10-5-6-11-37(35)58-41/h2,5-6,10-11,16-21,26-30H,1,3-4,7-9,12-15,22-25H2/b46-27+.
What are the key properties of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 823.89 g/mol, XLogP of 9.00, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 137395097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).