About [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate
[(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate (PubChem CID 145133740) has the molecular formula C30H40N4O4
and a molecular weight of 520.67 g/mol. Its IUPAC name is [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate |
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| PubChem CID | 145133740 |
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| Molecular Formula | C30H40N4O4 |
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| Molecular Weight | 520.67 g/mol |
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| Exact Mass | 520.30 |
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| IUPAC Name | [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate |
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| SMILES | CCCCNC1(C(N)CCC)c2cc(C)ccc2-c2ccc(/C(C/C(C)=N/OC(C)=O)=N/OC(C)=O)cc21 |
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| InChI | InChI=1S/C30H40N4O4/c1-7-9-15-32-30(29(31)10-8-2)26-16-19(3)11-13-24(26)25-14-12-23(18-27(25)30)28(34-38-22(6)36)17-20(4)33-37-21(5)35/h11-14,16,18,29,32H,7-10,15,17,31H2,1-6H3/b33-20+,34-28+ |
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| InChIKey | CDPHQXKJDWDAJE-ITHGATNSSA-N |
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| XLogP | 5.33 |
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| TPSA | 115.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.67 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate (CID 145133740) is [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate is CCCCNC1(C(N)CCC)c2cc(C)ccc2-c2ccc(/C(C/C(C)=N/OC(C)=O)=N/OC(C)=O)cc21.
What is the InChIKey of [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate?
The InChIKey is CDPHQXKJDWDAJE-ITHGATNSSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-7-9-15-32-30(29(31)10-8-2)26-16-19(3)11-13-24(26)25-14-12-23(18-27(25)30)28(34-38-22(6)36)17-20(4)33-37-21(5)35/h11-14,16,18,29,32H,7-10,15,17,31H2,1-6H3/b33-20+,34-28+.
What are the key properties of [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate?
[(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate has a molecular weight of 520.67 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate is sourced from PubChem (CID 145133740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).