About methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate (PubChem CID 131746466) has the molecular formula C38H37ClN2O4Si
and a molecular weight of 649.26 g/mol. Its IUPAC name is methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate |
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| PubChem CID | 131746466 |
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| Molecular Formula | C38H37ClN2O4Si |
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| Molecular Weight | 649.26 g/mol |
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| Exact Mass | 648.22 |
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| IUPAC Name | methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate |
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| SMILES | COC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3=CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O |
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| InChI | InChI=1S/C38H37ClN2O4Si/c1-38(2,3)46(31-14-7-5-8-15-31,32-16-9-6-10-17-32)45-25-26-20-29(21-26)27-18-19-34-33(23-27)37(43)41(24-35(42)44-4)36(40-34)28-12-11-13-30(39)22-28/h5-20,22-23,26H,21,24-25H2,1-4H3 |
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| InChIKey | FCZAHYUFDGVLRL-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 70.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.26 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate (CID 131746466) is methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3=CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)cc2c1=O.
What is the InChIKey of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
The InChIKey is FCZAHYUFDGVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN2O4Si/c1-38(2,3)46(31-14-7-5-8-15-31,32-16-9-6-10-17-32)45-25-26-20-29(21-26)27-18-19-34-33(23-27)37(43)41(24-35(42)44-4)36(40-34)28-12-11-13-30(39)22-28/h5-20,22-23,26H,21,24-25H2,1-4H3.
What are the key properties of methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate?
methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate has a molecular weight of 649.26 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobuten-1-yl]-2-(3-chlorophenyl)-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 131746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).