[4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C40H45N3O8S — CID 175197786

About [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 175197786) has the molecular formula C40H45N3O8S and a molecular weight of 727.88 g/mol. Its IUPAC name is [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 175197786
• Molecular Formula: C40H45N3O8S
• Molecular Weight: 727.88 g/mol
• Exact Mass: 727.29
• IUPAC Name: [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CC)CC3)cc2C(=NN)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C40H45N3O8S/c1-4-26-10-12-27(13-11-26)39(45)50-31-19-21-34(32(24-31)37(43-41)38-42-33-20-18-30(47-3)25-35(33)52-38)51-40(46)28-14-16-29(17-15-28)48-22-8-6-7-9-23-49-36(44)5-2/h5,14-21,24-27H,2,4,6-13,22-23,41H2,1,3H3
• InChIKey: CUVDYLPLJZTISL-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 148.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 175197786) is [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CC)CC3)cc2C(=NN)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is CUVDYLPLJZTISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O8S/c1-4-26-10-12-27(13-11-26)39(45)50-31-19-21-34(32(24-31)37(43-41)38-42-33-20-18-30(47-3)25-35(33)52-38)51-40(46)28-14-16-29(17-15-28)48-22-8-6-7-9-23-49-36(44)5-2/h5,14-21,24-27H,2,4,6-13,22-23,41H2,1,3H3.

What are the key properties of [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 727.88 g/mol, XLogP of 8.03, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethylcyclohexanecarbonyl)oxy-2-[C-(6-methoxy-1,3-benzothiazol-2-yl)carbonohydrazonoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 175197786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).