[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate

C49H51NO8S — CID 134597429

About [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate

[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate (PubChem CID 134597429) has the molecular formula C49H51NO8S and a molecular weight of 814.01 g/mol. Its IUPAC name is [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate.

Molecular Properties

• Compound Name: [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate
• PubChem CID: 134597429
• Molecular Formula: C49H51NO8S
• Molecular Weight: 814.01 g/mol
• Exact Mass: 813.33
• IUPAC Name: [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate
• SMILES: CCCc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)c5ccc(CCC)cc5)CC4)c(/C=C/c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C49H51NO8S/c1-3-7-32-11-15-34(16-12-32)46(51)55-39-24-19-36(20-25-39)48(53)57-41-28-29-43(38(31-41)23-30-45-50-42-9-5-6-10-44(42)59-45)58-49(54)37-21-26-40(27-22-37)56-47(52)35-17-13-33(8-4-2)14-18-35/h5-6,9-18,23,28-31,36-37,39-40H,3-4,7-8,19-22,24-27H2,1-2H3/b30-23+
• InChIKey: UDZGKEGFPGXUOQ-JJKYIXSRSA-N
• XLogP: 11.01
• TPSA: 118.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.01
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate?

The IUPAC name of [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate (CID 134597429) is [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate.

What is the SMILES notation for [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate?

The canonical SMILES for [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate is CCCc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)c5ccc(CCC)cc5)CC4)c(/C=C/c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate?

The InChIKey is UDZGKEGFPGXUOQ-JJKYIXSRSA-N. The full InChI is InChI=1S/C49H51NO8S/c1-3-7-32-11-15-34(16-12-32)46(51)55-39-24-19-36(20-25-39)48(53)57-41-28-29-43(38(31-41)23-30-45-50-42-9-5-6-10-44(42)59-45)58-49(54)37-21-26-40(27-22-37)56-47(52)35-17-13-33(8-4-2)14-18-35/h5-6,9-18,23,28-31,36-37,39-40H,3-4,7-8,19-22,24-27H2,1-2H3/b30-23+.

What are the key properties of [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate?

[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate has a molecular weight of 814.01 g/mol, XLogP of 11.01, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate is sourced from PubChem (CID 134597429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).