4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate

C47H44N2O14S — CID 122419870

About 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate

4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate (PubChem CID 122419870) has the molecular formula C47H44N2O14S and a molecular weight of 892.94 g/mol. Its IUPAC name is 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 122419870
• Molecular Formula: C47H44N2O14S
• Molecular Weight: 892.94 g/mol
• Exact Mass: 892.25
• IUPAC Name: 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5ccc(O)cc5)CC4)c4sc(-c5ccc([N+](=O)[O-])cc5)nc34)CC2)cc1
• InChI: InChI=1S/C47H44N2O14S/c1-2-40(51)60-27-59-36-20-22-38(23-21-36)62-46(54)32-7-9-33(10-8-32)47(55)63-39-24-13-28(42-41(39)48-43(64-42)29-11-14-34(15-12-29)49(56)57)25-26-58-44(52)30-3-5-31(6-4-30)45(53)61-37-18-16-35(50)17-19-37/h2,11-24,30-33,50H,1,3-10,25-27H2
• InChIKey: YJWSETPBUGGSOX-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 216.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.94
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate (CID 122419870) is 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5ccc(O)cc5)CC4)c4sc(-c5ccc([N+](=O)[O-])cc5)nc34)CC2)cc1.

What is the InChIKey of 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is YJWSETPBUGGSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O14S/c1-2-40(51)60-27-59-36-20-22-38(23-21-36)62-46(54)32-7-9-33(10-8-32)47(55)63-39-24-13-28(42-41(39)48-43(64-42)29-11-14-34(15-12-29)49(56)57)25-26-58-44(52)30-3-5-31(6-4-30)45(53)61-37-18-16-35(50)17-19-37/h2,11-24,30-33,50H,1,3-10,25-27H2.

What are the key properties of 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate?

4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 892.94 g/mol, XLogP of 8.46, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(4-hydroxyphenyl) 1-O-[2-[2-(4-nitrophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 122419870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).