About [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate
[3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate (PubChem CID 18505769) has the molecular formula C29H29NO8
and a molecular weight of 519.55 g/mol. Its IUPAC name is [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate.
Molecular Properties
| Compound Name | [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate |
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| PubChem CID | 18505769 |
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| Molecular Formula | C29H29NO8 |
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| Molecular Weight | 519.55 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate |
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| SMILES | CC(=O)Oc1c(C)c(-c2cc3cc(OCc4cccc(NC(=O)OC(C)(C)C)c4)ccc3o2)oc(=O)c1C |
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| InChI | InChI=1S/C29H29NO8/c1-16-25(35-18(3)31)17(2)27(32)37-26(16)24-14-20-13-22(10-11-23(20)36-24)34-15-19-8-7-9-21(12-19)30-28(33)38-29(4,5)6/h7-14H,15H2,1-6H3,(H,30,33) |
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| InChIKey | VOLVTDRITGOEJV-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 117.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.55 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate?
The IUPAC name of [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate (CID 18505769) is [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate?
The canonical SMILES for [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate is CC(=O)Oc1c(C)c(-c2cc3cc(OCc4cccc(NC(=O)OC(C)(C)C)c4)ccc3o2)oc(=O)c1C.
What is the InChIKey of [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate?
The InChIKey is VOLVTDRITGOEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-16-25(35-18(3)31)17(2)27(32)37-26(16)24-14-20-13-22(10-11-23(20)36-24)34-15-19-8-7-9-21(12-19)30-28(33)38-29(4,5)6/h7-14H,15H2,1-6H3,(H,30,33).
What are the key properties of [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate?
[3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate has a molecular weight of 519.55 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]-1-benzofuran-2-yl]-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 18505769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).