About 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 155526998) has the molecular formula C31H25FO6S
and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
Molecular Properties
| Compound Name | 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate |
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| PubChem CID | 155526998 |
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| Molecular Formula | C31H25FO6S |
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| Molecular Weight | 544.60 g/mol |
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| Exact Mass | 544.14 |
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| IUPAC Name | 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate |
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| SMILES | CC1=C(CC(=O)OCCOc2ccc3ccc(=O)oc3c2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 |
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| InChI | InChI=1S/C31H25FO6S/c1-19-26(15-20-3-9-24(10-4-20)39(2)35)25-11-7-22(32)16-28(25)27(19)18-31(34)37-14-13-36-23-8-5-21-6-12-30(33)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3/b26-15- |
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| InChIKey | SZFMDMBJGOMVET-YSMPRRRNSA-N |
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| XLogP | 6.01 |
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| TPSA | 82.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.60 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 155526998) is 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCOc2ccc3ccc(=O)oc3c2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is SZFMDMBJGOMVET-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H25FO6S/c1-19-26(15-20-3-9-24(10-4-20)39(2)35)25-11-7-22(32)16-28(25)27(19)18-31(34)37-14-13-36-23-8-5-21-6-12-30(33)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3/b26-15-.
What are the key properties of 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 544.60 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 155526998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).