About [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (PubChem CID 122597232) has the molecular formula C40H35NO3
and a molecular weight of 577.72 g/mol. Its IUPAC name is [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate |
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| PubChem CID | 122597232 |
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| Molecular Formula | C40H35NO3 |
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| Molecular Weight | 577.72 g/mol |
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| Exact Mass | 577.26 |
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| IUPAC Name | [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate |
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| SMILES | CC(=O)O/N=C(/C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2)c1ccccc1C |
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| InChI | InChI=1S/C40H35NO3/c1-28-13-9-10-18-33(28)38(41-44-29(2)42)39(43)32-21-22-35-34-19-11-12-20-36(34)40(37(35)27-32,25-23-30-14-5-3-6-15-30)26-24-31-16-7-4-8-17-31/h3-22,27H,23-26H2,1-2H3/b41-38+ |
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| InChIKey | YNZBCNISMDYWKX-SACBSGMTSA-N |
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| XLogP | 8.68 |
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| TPSA | 55.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 577.72 |
| LogP ≤ 5 | 8.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (CID 122597232) is [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc2c(c1)C(CCc1ccccc1)(CCc1ccccc1)c1ccccc1-2)c1ccccc1C.
What is the InChIKey of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The InChIKey is YNZBCNISMDYWKX-SACBSGMTSA-N. The full InChI is InChI=1S/C40H35NO3/c1-28-13-9-10-18-33(28)38(41-44-29(2)42)39(43)32-21-22-35-34-19-11-12-20-36(34)40(37(35)27-32,25-23-30-14-5-3-6-15-30)26-24-31-16-7-4-8-17-31/h3-22,27H,23-26H2,1-2H3/b41-38+.
What are the key properties of [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 577.72 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 122597232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).