About [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126228073) has the molecular formula C32H26N4O10
and a molecular weight of 626.58 g/mol. Its IUPAC name is [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
Molecular Properties
| Compound Name | [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate |
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| PubChem CID | 126228073 |
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| Molecular Formula | C32H26N4O10 |
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| Molecular Weight | 626.58 g/mol |
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| Exact Mass | 626.16 |
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| IUPAC Name | [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate |
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| SMILES | COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)c2)ccc1OC(C)=O |
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| InChI | InChI=1S/C32H26N4O10/c1-19(37)45-26-14-10-23(17-29(26)44-3)30(38)34-24-6-4-5-22(16-24)31(39)35-33-18-20-7-13-27(28(15-20)43-2)46-32(40)21-8-11-25(12-9-21)36(41)42/h4-18H,1-3H3,(H,34,38)(H,35,39) |
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| InChIKey | BHFPMEMPVUMBIM-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 184.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.58 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126228073) is [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is BHFPMEMPVUMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O10/c1-19(37)45-26-14-10-23(17-29(26)44-3)30(38)34-24-6-4-5-22(16-24)31(39)35-33-18-20-7-13-27(28(15-20)43-2)46-32(40)21-8-11-25(12-9-21)36(41)42/h4-18H,1-3H3,(H,34,38)(H,35,39).
What are the key properties of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 626.58 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126228073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).