About [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate
[6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate (PubChem CID 58572003) has the molecular formula C26H22ClFN2O8
and a molecular weight of 544.92 g/mol. Its IUPAC name is [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate.
Molecular Properties
| Compound Name | [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate |
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| PubChem CID | 58572003 |
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| Molecular Formula | C26H22ClFN2O8 |
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| Molecular Weight | 544.92 g/mol |
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| Exact Mass | 544.10 |
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| IUPAC Name | [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate |
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| SMILES | CC(=O)Oc1c(Cl)cc2cc(-c3ccc(CC(=O)NCCCCCN4C(=O)C=CC4=O)o3)c(=O)oc2c1F |
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| InChI | InChI=1S/C26H22ClFN2O8/c1-14(31)36-25-18(27)12-15-11-17(26(35)38-24(15)23(25)28)19-6-5-16(37-19)13-20(32)29-9-3-2-4-10-30-21(33)7-8-22(30)34/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,29,32) |
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| InChIKey | BHYRXLWKVOTYJJ-UHFFFAOYSA-N |
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| XLogP | 3.52 |
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| TPSA | 136.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.92 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate?
The IUPAC name of [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate (CID 58572003) is [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate?
The canonical SMILES for [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate is CC(=O)Oc1c(Cl)cc2cc(-c3ccc(CC(=O)NCCCCCN4C(=O)C=CC4=O)o3)c(=O)oc2c1F.
What is the InChIKey of [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate?
The InChIKey is BHYRXLWKVOTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O8/c1-14(31)36-25-18(27)12-15-11-17(26(35)38-24(15)23(25)28)19-6-5-16(37-19)13-20(32)29-9-3-2-4-10-30-21(33)7-8-22(30)34/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,29,32).
What are the key properties of [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate?
[6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate has a molecular weight of 544.92 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 58572003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).