Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate
C99H97Cl5N14O20 — CID 158801206
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1C(C)(C)c1ccccc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccnc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cncnc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1[C@H](C)c1ccccc1
InChIInChI=1S/C22H23ClN2O4.C21H21ClN2O4.2C19H18ClN3O4.C18H17ClN4O4/c1-22(2,14-7-5-4-6-8-14)25-12-11-24-18(25)10-9-15-19(21(28)29-3)16(26)13-17(27)20(15)23;1-13(14-6-4-3-5-7-14)24-11-10-23-18(24)9-8-15-19(21(27)28-2)16(25)12-17(26)20(15)22;1-27-19(26)17-13(18(20)15(25)9-14(17)24)4-5-16-22-7-8-23(16)11-12-3-2-6-21-10-12;1-27-19(26)17-13(18(20)15(25)10-14(17)24)5-6-16-22-8-9-23(16)11-12-4-2-3-7-21-12;1-27-18(26)16-12(17(19)14(25)6-13(16)24)2-3-15-22-4-5-23(15)9-11-7-20-10-21-8-11/h4-8,11-13,26-27H,9-10H2,1-3H3;3-7,10-13,25-26H,8-9H2,1-2H3;2-3,6-10,24-25H,4-5,11H2,1H3;2-4,7-10,24-25H,5-6,11H2,1H3;4-8,10,24-25H,2-3,9H2,1H3/t;13-;;;/m.1.../s1
InChIKeyITMXLPYGDKKHFH-QEANAVKHSA-N
MW1980.21 g/mol
LogP16.72
Rot. Bonds30
About Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate
Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate (PubChem CID 158801206) has the molecular formula C99H97Cl5N14O20 and a molecular weight of 1980.21 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate.
Molecular Properties
| Compound Name | Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate |
|---|---|
| PubChem CID | 158801206 |
| Molecular Formula | C99H97Cl5N14O20 |
| Molecular Weight | 1980.21 g/mol |
| Exact Mass | 1976.54 |
| IUPAC Name | methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate |
| SMILES | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1C(C)(C)c1ccccc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccnc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cncnc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1[C@H](C)c1ccccc1 |
| InChI | InChI=1S/C22H23ClN2O4.C21H21ClN2O4.2C19H18ClN3O4.C18H17ClN4O4/c1-22(2,14-7-5-4-6-8-14)25-12-11-24-18(25)10-9-15-19(21(28)29-3)16(26)13-17(27)20(15)23;1-13(14-6-4-3-5-7-14)24-11-10-23-18(24)9-8-15-19(21(27)28-2)16(25)12-17(26)20(15)22;1-27-19(26)17-13(18(20)15(25)9-14(17)24)4-5-16-22-7-8-23(16)11-12-3-2-6-21-10-12;1-27-19(26)17-13(18(20)15(25)10-14(17)24)5-6-16-22-8-9-23(16)11-12-4-2-3-7-21-12;1-27-18(26)16-12(17(19)14(25)6-13(16)24)2-3-15-22-4-5-23(15)9-11-7-20-10-21-8-11/h4-8,11-13,26-27H,9-10H2,1-3H3;3-7,10-13,25-26H,8-9H2,1-2H3;2-3,6-10,24-25H,4-5,11H2,1H3;2-4,7-10,24-25H,5-6,11H2,1H3;4-8,10,24-25H,2-3,9H2,1H3/t;13-;;;/m.1.../s1 |
| InChIKey | ITMXLPYGDKKHFH-QEANAVKHSA-N |
| XLogP | 16.72 |
| TPSA | 474.46 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1980.21 |
| LogP ≤ 5 | 16.72 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The IUPAC name of Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate (CID 158801206) is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate.
What is the SMILES notation for Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The canonical SMILES for Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1C(C)(C)c1ccccc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccnc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cncnc1.COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1[C@H](C)c1ccccc1.
What is the InChIKey of Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The InChIKey is ITMXLPYGDKKHFH-QEANAVKHSA-N. The full InChI is InChI=1S/C22H23ClN2O4.C21H21ClN2O4.2C19H18ClN3O4.C18H17ClN4O4/c1-22(2,14-7-5-4-6-8-14)25-12-11-24-18(25)10-9-15-19(21(28)29-3)16(26)13-17(27)20(15)23;1-13(14-6-4-3-5-7-14)24-11-10-23-18(24)9-8-15-19(21(27)28-2)16(25)12-17(26)20(15)22;1-27-19(26)17-13(18(20)15(25)9-14(17)24)4-5-16-22-7-8-23(16)11-12-3-2-6-21-10-12;1-27-19(26)17-13(18(20)15(25)10-14(17)24)5-6-16-22-8-9-23(16)11-12-4-2-3-7-21-12;1-27-18(26)16-12(17(19)14(25)6-13(16)24)2-3-15-22-4-5-23(15)9-11-7-20-10-21-8-11/h4-8,11-13,26-27H,9-10H2,1-3H3;3-7,10-13,25-26H,8-9H2,1-2H3;2-3,6-10,24-25H,4-5,11H2,1H3;2-4,7-10,24-25H,5-6,11H2,1H3;4-8,10,24-25H,2-3,9H2,1H3/t;13-;;;/m.1.../s1.
What are the key properties of Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate?
Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate has a molecular weight of 1980.21 g/mol, XLogP of 16.72, 30 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate is sourced from PubChem (CID 158801206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158801206 — identifiers, structure, computed properties (public domain)
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