4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C45H53N3O11S — CID 123202376

About 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 123202376) has the molecular formula C45H53N3O11S and a molecular weight of 844.00 g/mol. Its IUPAC name is 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• PubChem CID: 123202376
• Molecular Formula: C45H53N3O11S
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.34
• IUPAC Name: 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=C)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)cc2C/N=N/c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C45H53N3O11S/c1-4-30(3)54-24-8-10-26-56-42(51)32-16-20-34(21-17-32)44(53)59-38-23-22-36(28-35(38)29-46-48-45-47-37-12-6-7-13-39(37)60-45)58-43(52)33-18-14-31(15-19-33)41(50)57-27-11-9-25-55-40(49)5-2/h4-7,12-13,22-23,28,31-34H,1-3,8-11,14-21,24-27,29H2/b48-46+
• InChIKey: PTZOWFODCNHGBS-RWPCACJLSA-N
• XLogP: 9.10
• TPSA: 178.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 123202376) is 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is C=CC(=C)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)cc2C/N=N/c2nc3ccccc3s2)CC1.

What is the InChIKey of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The InChIKey is PTZOWFODCNHGBS-RWPCACJLSA-N. The full InChI is InChI=1S/C45H53N3O11S/c1-4-30(3)54-24-8-10-26-56-42(51)32-16-20-34(21-17-32)44(53)59-38-23-22-36(28-35(38)29-46-48-45-47-37-12-6-7-13-39(37)60-45)58-43(52)33-18-14-31(15-19-33)41(50)57-27-11-9-25-55-40(49)5-2/h4-7,12-13,22-23,28,31-34H,1-3,8-11,14-21,24-27,29H2/b48-46+.

What are the key properties of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 844.00 g/mol, XLogP of 9.10, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-(4-buta-1,3-dien-2-yloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 123202376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).