About 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one
6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one (PubChem CID 162657704) has the molecular formula C27H27ClFN3O4
and a molecular weight of 511.98 g/mol. Its IUPAC name is 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one |
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| PubChem CID | 162657704 |
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| Molecular Formula | C27H27ClFN3O4 |
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| Molecular Weight | 511.98 g/mol |
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| Exact Mass | 511.17 |
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| IUPAC Name | 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one |
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| SMILES | Cc1nn(C)c(Oc2cccc(F)c2)c1/C=N/CCCCCOc1cc2oc(=O)cc(C)c2cc1Cl |
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| InChI | InChI=1S/C27H27ClFN3O4/c1-17-12-26(33)36-24-15-25(23(28)14-21(17)24)34-11-6-4-5-10-30-16-22-18(2)31-32(3)27(22)35-20-9-7-8-19(29)13-20/h7-9,12-16H,4-6,10-11H2,1-3H3/b30-16+ |
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| InChIKey | LYZWYIFVGJYHFM-OKCVXOCRSA-N |
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| XLogP | 6.40 |
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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 | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.98 |
| LogP ≤ 5 | 6.40 |
| 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-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one (CID 162657704) is 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one is Cc1nn(C)c(Oc2cccc(F)c2)c1/C=N/CCCCCOc1cc2oc(=O)cc(C)c2cc1Cl.
What is the InChIKey of 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
The InChIKey is LYZWYIFVGJYHFM-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-17-12-26(33)36-24-15-25(23(28)14-21(17)24)34-11-6-4-5-10-30-16-22-18(2)31-32(3)27(22)35-20-9-7-8-19(29)13-20/h7-9,12-16H,4-6,10-11H2,1-3H3/b30-16+.
What are the key properties of 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one?
6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one has a molecular weight of 511.98 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[5-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]pentoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162657704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).