About 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide (PubChem CID 163360040) has the molecular formula C27H21ClN2O7S
and a molecular weight of 552.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide.
Molecular Properties
| Compound Name | 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide |
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| PubChem CID | 163360040 |
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| Molecular Formula | C27H21ClN2O7S |
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| Molecular Weight | 552.99 g/mol |
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| Exact Mass | 552.08 |
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| IUPAC Name | 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide |
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| SMILES | COc1ccc(S(=O)(=O)NNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)cc1 |
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| InChI | InChI=1S/C27H21ClN2O7S/c1-15-20-11-22-23(16-3-5-17(28)6-4-16)14-36-24(22)13-25(20)37-27(32)21(15)12-26(31)29-30-38(33,34)19-9-7-18(35-2)8-10-19/h3-11,13-14,30H,12H2,1-2H3,(H,29,31) |
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| InChIKey | CNFIROVTYAXTFR-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 127.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 552.99 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide (CID 163360040) is 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide is COc1ccc(S(=O)(=O)NNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
The InChIKey is CNFIROVTYAXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O7S/c1-15-20-11-22-23(16-3-5-17(28)6-4-16)14-36-24(22)13-25(20)37-27(32)21(15)12-26(31)29-30-38(33,34)19-9-7-18(35-2)8-10-19/h3-11,13-14,30H,12H2,1-2H3,(H,29,31).
What are the key properties of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide has a molecular weight of 552.99 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 163360040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).