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

C44H42F9N3O9S — CID 135128353

About 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

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 (PubChem CID 135128353) has the molecular formula C44H42F9N3O9S and a molecular weight of 959.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135128353
• Molecular Formula: C44H42F9N3O9S
• Molecular Weight: 959.88 g/mol
• Exact Mass: 959.25
• IUPAC Name: 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
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)c(/C=N/N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C44H42F9N3O9S/c1-2-37(58)62-24-8-4-3-7-23-61-31-15-17-32(18-16-31)64-38(59)28-11-13-29(14-12-28)39(60)65-33-19-20-35(63-27-57)30(25-33)26-54-56(40-55-34-9-5-6-10-36(34)66-40)22-21-41(45,46)42(47,48)43(49,50)44(51,52)53/h2,5-6,9-10,15-20,25-29H,1,3-4,7-8,11-14,21-24H2/b54-26+
• InChIKey: AEYPTODCGBHCLP-XVQMWGKISA-N
• XLogP: 10.52
• TPSA: 142.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.88
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)c(/C=N/N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of 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?

The InChIKey is AEYPTODCGBHCLP-XVQMWGKISA-N. The full InChI is InChI=1S/C44H42F9N3O9S/c1-2-37(58)62-24-8-4-3-7-23-61-31-15-17-32(18-16-31)64-38(59)28-11-13-29(14-12-28)39(60)65-33-19-20-35(63-27-57)30(25-33)26-54-56(40-55-34-9-5-6-10-36(34)66-40)22-21-41(45,46)42(47,48)43(49,50)44(51,52)53/h2,5-6,9-10,15-20,25-29H,1,3-4,7-8,11-14,21-24H2/b54-26+.

What are the key properties of 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?

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 has a molecular weight of 959.88 g/mol, XLogP of 10.52, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135128353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).