About 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one
6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one (PubChem CID 162646060) has the molecular formula C28H29Cl2N3O4
and a molecular weight of 542.46 g/mol. Its IUPAC name is 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one |
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| PubChem CID | 162646060 |
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| Molecular Formula | C28H29Cl2N3O4 |
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| Molecular Weight | 542.46 g/mol |
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| Exact Mass | 541.15 |
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| IUPAC Name | 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one |
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| SMILES | Cc1nn(C)c(Oc2cccc(Cl)c2)c1/C=N/CCCCCCOc1cc2oc(=O)cc(C)c2cc1Cl |
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| InChI | InChI=1S/C28H29Cl2N3O4/c1-18-13-27(34)37-25-16-26(24(30)15-22(18)25)35-12-7-5-4-6-11-31-17-23-19(2)32-33(3)28(23)36-21-10-8-9-20(29)14-21/h8-10,13-17H,4-7,11-12H2,1-3H3/b31-17+ |
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| InChIKey | YRHOSPRJJFQXQC-KBVAKVRCSA-N |
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| XLogP | 7.30 |
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| TPSA | 78.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 542.46 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one (CID 162646060) is 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one is Cc1nn(C)c(Oc2cccc(Cl)c2)c1/C=N/CCCCCCOc1cc2oc(=O)cc(C)c2cc1Cl.
What is the InChIKey of 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The InChIKey is YRHOSPRJJFQXQC-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-18-13-27(34)37-25-16-26(24(30)15-22(18)25)35-12-7-5-4-6-11-31-17-23-19(2)32-33(3)28(23)36-21-10-8-9-20(29)14-21/h8-10,13-17H,4-7,11-12H2,1-3H3/b31-17+.
What are the key properties of 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one has a molecular weight of 542.46 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[6-[[5-(3-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162646060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).