About (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 123278519) has the molecular formula C25H21ClFNO8S
and a molecular weight of 549.96 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
Molecular Properties
| Compound Name | (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate |
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| PubChem CID | 123278519 |
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| Molecular Formula | C25H21ClFNO8S |
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| Molecular Weight | 549.96 g/mol |
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| Exact Mass | 549.07 |
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| IUPAC Name | (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate |
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| SMILES | CC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)c(=O)oc2c1F |
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| InChI | InChI=1S/C25H21ClFNO8S/c1-13(29)34-24-17(26)12-14-11-16(25(33)35-23(14)22(24)27)18-8-7-15(37-18)5-3-2-4-6-21(32)36-28-19(30)9-10-20(28)31/h7-12,30-31H,2-6H2,1H3 |
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| InChIKey | PGZXBYDXUFKNNI-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 128.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.96 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 123278519) is (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is PGZXBYDXUFKNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO8S/c1-13(29)34-24-17(26)12-14-11-16(25(33)35-23(14)22(24)27)18-8-7-15(37-18)5-3-2-4-6-21(32)36-28-19(30)9-10-20(28)31/h7-12,30-31H,2-6H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 549.96 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 123278519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).