About 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one
6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one (PubChem CID 162647166) has the molecular formula C29H32ClN3O4
and a molecular weight of 522.05 g/mol. Its IUPAC name is 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one |
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| PubChem CID | 162647166 |
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| Molecular Formula | C29H32ClN3O4 |
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| Molecular Weight | 522.05 g/mol |
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| Exact Mass | 521.21 |
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| IUPAC Name | 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one |
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| SMILES | Cc1ccccc1Oc1c(/C=N/CCCCCCOc2cc3oc(=O)cc(C)c3cc2Cl)c(C)nn1C |
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| InChI | InChI=1S/C29H32ClN3O4/c1-19-11-7-8-12-25(19)37-29-23(21(3)32-33(29)4)18-31-13-9-5-6-10-14-35-27-17-26-22(16-24(27)30)20(2)15-28(34)36-26/h7-8,11-12,15-18H,5-6,9-10,13-14H2,1-4H3/b31-18+ |
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| InChIKey | DOMDKSKJLQRCRN-FDAWAROLSA-N |
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| XLogP | 6.96 |
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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 | 522.05 |
| LogP ≤ 5 | 6.96 |
| 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-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one (CID 162647166) is 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one is Cc1ccccc1Oc1c(/C=N/CCCCCCOc2cc3oc(=O)cc(C)c3cc2Cl)c(C)nn1C.
What is the InChIKey of 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The InChIKey is DOMDKSKJLQRCRN-FDAWAROLSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-19-11-7-8-12-25(19)37-29-23(21(3)32-33(29)4)18-31-13-9-5-6-10-14-35-27-17-26-22(16-24(27)30)20(2)15-28(34)36-26/h7-8,11-12,15-18H,5-6,9-10,13-14H2,1-4H3/b31-18+.
What are the key properties of 6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
6-chloro-7-[6-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one has a molecular weight of 522.05 g/mol, XLogP of 6.96, 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-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162647166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).