About ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate
ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate (PubChem CID 159205811) has the molecular formula C40H37ClN2O6
and a molecular weight of 677.20 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate |
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| PubChem CID | 159205811 |
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| Molecular Formula | C40H37ClN2O6 |
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| Molecular Weight | 677.20 g/mol |
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| Exact Mass | 676.23 |
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| IUPAC Name | ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate |
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| SMILES | CCOC(=O)Cc1c(Cl)nc2ccccc2c1-c1cccc(OC)c1.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(OC)c1 |
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| InChI | InChI=1S/C20H18ClNO3.C20H19NO3/c1-3-25-18(23)12-16-19(13-7-6-8-14(11-13)24-2)15-9-4-5-10-17(15)22-20(16)21;1-3-24-19(22)12-15-13-21-18-10-5-4-9-17(18)20(15)14-7-6-8-16(11-14)23-2/h4-11H,3,12H2,1-2H3;4-11,13H,3,12H2,1-2H3 |
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| InChIKey | KPWFUFGJNGSSLO-UHFFFAOYSA-N |
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| XLogP | 8.69 |
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| TPSA | 96.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 677.20 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate (CID 159205811) is ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate is CCOC(=O)Cc1c(Cl)nc2ccccc2c1-c1cccc(OC)c1.CCOC(=O)Cc1cnc2ccccc2c1-c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate?
The InChIKey is KPWFUFGJNGSSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3.C20H19NO3/c1-3-25-18(23)12-16-19(13-7-6-8-14(11-13)24-2)15-9-4-5-10-17(15)22-20(16)21;1-3-24-19(22)12-15-13-21-18-10-5-4-9-17(18)20(15)14-7-6-8-16(11-14)23-2/h4-11H,3,12H2,1-2H3;4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate?
ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate has a molecular weight of 677.20 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate is sourced from PubChem (CID 159205811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).