About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide
6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide (PubChem CID 146438142) has the molecular formula C26H28N4O8
and a molecular weight of 524.53 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide.
Molecular Properties
| Compound Name | 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide |
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| PubChem CID | 146438142 |
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| Molecular Formula | C26H28N4O8 |
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| Molecular Weight | 524.53 g/mol |
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| Exact Mass | 524.19 |
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| IUPAC Name | 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide |
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| SMILES | O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C26H28N4O8/c31-16-19-7-10-22(38-17-18-5-8-20(9-6-18)30(36)37)21(14-19)28-24(33)15-27-23(32)4-2-1-3-13-29-25(34)11-12-26(29)35/h5-12,14,31H,1-4,13,15-17H2,(H,27,32)(H,28,33) |
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| InChIKey | RDQRFVZPFRCNCM-UHFFFAOYSA-N |
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| XLogP | 2.21 |
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| TPSA | 168.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.53 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide (CID 146438142) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide is O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?
The InChIKey is RDQRFVZPFRCNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8/c31-16-19-7-10-22(38-17-18-5-8-20(9-6-18)30(36)37)21(14-19)28-24(33)15-27-23(32)4-2-1-3-13-29-25(34)11-12-26(29)35/h5-12,14,31H,1-4,13,15-17H2,(H,27,32)(H,28,33).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide has a molecular weight of 524.53 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 146438142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).