About 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate
1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate (PubChem CID 90352332) has the molecular formula C78H66Cl4O20S3
and a molecular weight of 1561.38 g/mol. Its IUPAC name is 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate.
Molecular Properties
| Compound Name | 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate |
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| PubChem CID | 90352332 |
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| Molecular Formula | C78H66Cl4O20S3 |
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| Molecular Weight | 1561.38 g/mol |
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| Exact Mass | 1558.21 |
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| IUPAC Name | 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate |
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| SMILES | CC(COCC(COCC(C)OC(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)(COCC(C)OC(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)COCC(C)OC(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)OC(=O)COc1ccc(Cl)c2c1Cc1ccccc1C2=O |
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| InChI | InChI=1S/C78H66Cl4O20S3/c1-42(99-63(83)34-95-56-25-21-52(79)67-51(56)29-46-13-5-6-14-47(46)71(67)87)30-91-38-78(39-92-31-43(2)100-64(84)35-96-57-26-22-53(80)68-72(88)48-15-7-10-18-60(48)103-75(57)68,40-93-32-44(3)101-65(85)36-97-58-27-23-54(81)69-73(89)49-16-8-11-19-61(49)104-76(58)69)41-94-33-45(4)102-66(86)37-98-59-28-24-55(82)70-74(90)50-17-9-12-20-62(50)105-77(59)70/h5-28,42-45H,29-41H2,1-4H3 |
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| InChIKey | RHGQILZYMMOCHZ-UHFFFAOYSA-N |
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| XLogP | 15.02 |
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| TPSA | 247.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 23 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 105 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1561.38 |
| LogP ≤ 5 | 15.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Analyze 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate?
The IUPAC name of 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate (CID 90352332) is 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate.
What is the SMILES notation for 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate?
The canonical SMILES for 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate is CC(COCC(COCC(C)OC(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)(COCC(C)OC(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)COCC(C)OC(=O)COc1ccc(Cl)c2c(=O)c3ccccc3sc12)OC(=O)COc1ccc(Cl)c2c1Cc1ccccc1C2=O.
What is the InChIKey of 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate?
The InChIKey is RHGQILZYMMOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66Cl4O20S3/c1-42(99-63(83)34-95-56-25-21-52(79)67-51(56)29-46-13-5-6-14-47(46)71(67)87)30-91-38-78(39-92-31-43(2)100-64(84)35-96-57-26-22-53(80)68-72(88)48-15-7-10-18-60(48)103-75(57)68,40-93-32-44(3)101-65(85)36-97-58-27-23-54(81)69-73(89)49-16-8-11-19-61(49)104-76(58)69)41-94-33-45(4)102-66(86)37-98-59-28-24-55(82)70-74(90)50-17-9-12-20-62(50)105-77(59)70/h5-28,42-45H,29-41H2,1-4H3.
What are the key properties of 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate?
1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate has a molecular weight of 1561.38 g/mol, XLogP of 15.02, 32 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]-2,2-bis[2-[2-(1-chloro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxymethyl]propoxy]propan-2-yl 2-[(4-chloro-10-oxo-9H-anthracen-1-yl)oxy]acetate is sourced from PubChem (CID 90352332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).