About [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate
[(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate (PubChem CID 143398429) has the molecular formula C29H37NO5
and a molecular weight of 479.62 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate.
Molecular Properties
| Compound Name | [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate |
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| PubChem CID | 143398429 |
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| Molecular Formula | C29H37NO5 |
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| Molecular Weight | 479.62 g/mol |
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| Exact Mass | 479.27 |
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| IUPAC Name | [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate |
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| SMILES | CCNCCOc1c(C)cc(C(=O)c2c(CC(=O)O[C@H](C)CC)oc3c2C=CCC=C3)cc1CC |
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| InChI | InChI=1S/C29H37NO5/c1-6-20(5)34-26(31)18-25-27(23-12-10-9-11-13-24(23)35-25)28(32)22-16-19(4)29(21(7-2)17-22)33-15-14-30-8-3/h10-13,16-17,20,30H,6-9,14-15,18H2,1-5H3/t20-/m1/s1 |
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| InChIKey | LQGDSHFNWKLICI-HXUWFJFHSA-N |
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| XLogP | 5.68 |
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| TPSA | 77.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.62 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate (CID 143398429) is [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate is CCNCCOc1c(C)cc(C(=O)c2c(CC(=O)O[C@H](C)CC)oc3c2C=CCC=C3)cc1CC.
What is the InChIKey of [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate?
The InChIKey is LQGDSHFNWKLICI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37NO5/c1-6-20(5)34-26(31)18-25-27(23-12-10-9-11-13-24(23)35-25)28(32)22-16-19(4)29(21(7-2)17-22)33-15-14-30-8-3/h10-13,16-17,20,30H,6-9,14-15,18H2,1-5H3/t20-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate?
[(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate has a molecular weight of 479.62 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[3-[3-ethyl-4-[2-(ethylamino)ethoxy]-5-methylbenzoyl]-6H-cyclohepta[b]furan-2-yl]acetate is sourced from PubChem (CID 143398429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).