About [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate
[(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate (PubChem CID 172974296) has the molecular formula C30H29NO4
and a molecular weight of 467.57 g/mol. Its IUPAC name is [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate |
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| PubChem CID | 172974296 |
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| Molecular Formula | C30H29NO4 |
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| Molecular Weight | 467.57 g/mol |
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| Exact Mass | 467.21 |
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| IUPAC Name | [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate |
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| SMILES | CC(=O)O/N=C(\CCC(C)C)c1ccc2c(c1)Cc1cc(C(=O)c3cc4c(o3)C=CCC4)ccc1-2 |
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| InChI | InChI=1S/C30H29NO4/c1-18(2)8-13-27(31-35-19(3)32)20-9-11-25-23(14-20)16-24-15-22(10-12-26(24)25)30(33)29-17-21-6-4-5-7-28(21)34-29/h5,7,9-12,14-15,17-18H,4,6,8,13,16H2,1-3H3/b31-27+ |
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| InChIKey | NWKQAGCQOUPDTF-TVKQRKNISA-N |
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| XLogP | 6.74 |
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| TPSA | 68.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 467.57 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate?
The IUPAC name of [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate (CID 172974296) is [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate is CC(=O)O/N=C(\CCC(C)C)c1ccc2c(c1)Cc1cc(C(=O)c3cc4c(o3)C=CCC4)ccc1-2.
What is the InChIKey of [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate?
The InChIKey is NWKQAGCQOUPDTF-TVKQRKNISA-N. The full InChI is InChI=1S/C30H29NO4/c1-18(2)8-13-27(31-35-19(3)32)20-9-11-25-23(14-20)16-24-15-22(10-12-26(24)25)30(33)29-17-21-6-4-5-7-28(21)34-29/h5,7,9-12,14-15,17-18H,4,6,8,13,16H2,1-3H3/b31-27+.
What are the key properties of [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate?
[(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate has a molecular weight of 467.57 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[7-(4,5-dihydro-1-benzofuran-2-carbonyl)-9H-fluoren-2-yl]-4-methylpentylidene]amino] acetate is sourced from PubChem (CID 172974296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).