About [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate (PubChem CID 87536233) has the molecular formula C20H18N4O6
and a molecular weight of 410.39 g/mol. Its IUPAC name is [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate |
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| PubChem CID | 87536233 |
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| Molecular Formula | C20H18N4O6 |
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| Molecular Weight | 410.39 g/mol |
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| Exact Mass | 410.12 |
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| IUPAC Name | [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate |
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| SMILES | CC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)cc3)o2)o1 |
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| InChI | InChI=1S/C20H18N4O6/c1-11(25)29-23-19(21)14-5-3-13(4-6-14)15-7-8-16(27-15)17-9-10-18(28-17)20(22)24-30-12(2)26/h3-10H,1-2H3,(H2,21,23)(H2,22,24) |
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| InChIKey | PJSGRRAXKHSGPU-UHFFFAOYSA-N |
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| XLogP | 2.57 |
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| TPSA | 155.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 410.39 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The IUPAC name of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate (CID 87536233) is [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The canonical SMILES for [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate is CC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)cc3)o2)o1.
What is the InChIKey of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The InChIKey is PJSGRRAXKHSGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-11(25)29-23-19(21)14-5-3-13(4-6-14)15-7-8-16(27-15)17-9-10-18(28-17)20(22)24-30-12(2)26/h3-10H,1-2H3,(H2,21,23)(H2,22,24).
What are the key properties of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate has a molecular weight of 410.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate is sourced from PubChem (CID 87536233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).