About 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride (PubChem CID 11786868) has the molecular formula C32H26Cl2N4O5
and a molecular weight of 617.49 g/mol. Its IUPAC name is 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride.
Molecular Properties
| Compound Name | 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride |
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| PubChem CID | 11786868 |
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| Molecular Formula | C32H26Cl2N4O5 |
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| Molecular Weight | 617.49 g/mol |
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| Exact Mass | 616.13 |
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| IUPAC Name | 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1[N+](=O)[O-].Cl |
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| InChI | InChI=1S/C32H25ClN4O5.ClH/c1-2-40-31-16-28-26(15-29(31)37(38)39)32(23(17-34)18-35-28)36-24-10-13-30(27(33)14-24)42-20-22-8-11-25(12-9-22)41-19-21-6-4-3-5-7-21;/h3-16,18H,2,19-20H2,1H3,(H,35,36);1H |
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| InChIKey | MLRUSCQQPZRHHY-UHFFFAOYSA-N |
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| XLogP | 8.39 |
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| TPSA | 119.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.49 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 1 |
| 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 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride (CID 11786868) is 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
The InChIKey is MLRUSCQQPZRHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O5.ClH/c1-2-40-31-16-28-26(15-29(31)37(38)39)32(23(17-34)18-35-28)36-24-10-13-30(27(33)14-24)42-20-22-8-11-25(12-9-22)41-19-21-6-4-3-5-7-21;/h3-16,18H,2,19-20H2,1H3,(H,35,36);1H.
What are the key properties of 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride?
4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride has a molecular weight of 617.49 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11786868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).