About 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone
1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone (PubChem CID 162747338) has the molecular formula C33H41N3O6
and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone |
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| PubChem CID | 162747338 |
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| Molecular Formula | C33H41N3O6 |
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| Molecular Weight | 575.71 g/mol |
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| Exact Mass | 575.30 |
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| IUPAC Name | 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone |
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| SMILES | COc1cccc2c(OCCC(C)C)cc(C(=O)CN3C=CN(Cc4ccc([N+](=O)[O-])cc4)C3)c(OCCC(C)C)c12 |
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| InChI | InChI=1S/C33H41N3O6/c1-23(2)13-17-41-31-19-28(33(42-18-14-24(3)4)32-27(31)7-6-8-30(32)40-5)29(37)21-35-16-15-34(22-35)20-25-9-11-26(12-10-25)36(38)39/h6-12,15-16,19,23-24H,13-14,17-18,20-22H2,1-5H3 |
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| InChIKey | VJHNOEBYQJBAJA-UHFFFAOYSA-N |
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| XLogP | 7.04 |
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| TPSA | 94.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.71 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone?
The IUPAC name of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone (CID 162747338) is 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone.
What is the SMILES notation for 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone?
The canonical SMILES for 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone is COc1cccc2c(OCCC(C)C)cc(C(=O)CN3C=CN(Cc4ccc([N+](=O)[O-])cc4)C3)c(OCCC(C)C)c12.
What is the InChIKey of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone?
The InChIKey is VJHNOEBYQJBAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-23(2)13-17-41-31-19-28(33(42-18-14-24(3)4)32-27(31)7-6-8-30(32)40-5)29(37)21-35-16-15-34(22-35)20-25-9-11-26(12-10-25)36(38)39/h6-12,15-16,19,23-24H,13-14,17-18,20-22H2,1-5H3.
What are the key properties of 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone?
1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone has a molecular weight of 575.71 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methoxy-1,4-bis(3-methylbutoxy)naphthalen-2-yl]-2-[3-[(4-nitrophenyl)methyl]-2H-imidazol-1-yl]ethanone is sourced from PubChem (CID 162747338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).