About (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 56591969) has the molecular formula C25H20Cl2FNO8S
and a molecular weight of 584.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate |
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| PubChem CID | 56591969 |
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| Molecular Formula | C25H20Cl2FNO8S |
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| Molecular Weight | 584.41 g/mol |
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| Exact Mass | 583.03 |
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| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate |
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| SMILES | CC(=O)Oc1c(Cl)c(Cl)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F |
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| InChI | InChI=1S/C25H20Cl2FNO8S/c1-12(30)35-24-21(27)20(26)15-11-14(25(34)36-23(15)22(24)28)16-8-7-13(38-16)5-3-2-4-6-19(33)37-29-17(31)9-10-18(29)32/h7-8,11H,2-6,9-10H2,1H3 |
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| InChIKey | RHBSZYVDWUTDIC-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 120.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.41 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 56591969) is (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1c(Cl)c(Cl)c2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is RHBSZYVDWUTDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FNO8S/c1-12(30)35-24-21(27)20(26)15-11-14(25(34)36-23(15)22(24)28)16-8-7-13(38-16)5-3-2-4-6-19(33)37-29-17(31)9-10-18(29)32/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 584.41 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-5,6-dichloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 56591969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).