About tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate
tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate (PubChem CID 22033012) has the molecular formula C36H46O8
and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate |
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| PubChem CID | 22033012 |
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| Molecular Formula | C36H46O8 |
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| Molecular Weight | 606.76 g/mol |
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| Exact Mass | 606.32 |
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| IUPAC Name | tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate |
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| SMILES | COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C36H46O8/c1-35(2,3)44-34(37)22-40-28-15-11-26(12-16-28)9-7-8-10-32-31-20-19-30(43-25-39-6)21-33(31)41-23-36(32,4)27-13-17-29(18-14-27)42-24-38-5/h11-21,32H,7-10,22-25H2,1-6H3 |
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| InChIKey | RWZLOVWWRBVEJI-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 81.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.76 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate (CID 22033012) is tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate?
The InChIKey is RWZLOVWWRBVEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O8/c1-35(2,3)44-34(37)22-40-28-15-11-26(12-16-28)9-7-8-10-32-31-20-19-30(43-25-39-6)21-33(31)41-23-36(32,4)27-13-17-29(18-14-27)42-24-38-5/h11-21,32H,7-10,22-25H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate?
tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate has a molecular weight of 606.76 g/mol, XLogP of 7.22, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]acetate is sourced from PubChem (CID 22033012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).