Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
C132H96N16O21 — CID 157241181
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc4ccccc4cc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc4ccccc4c3O)n2)cc1
InChIInChI=1S/C28H21N3O4.C27H20N4O4.2C27H19N3O4.C23H17N3O5/c1-16-7-13-21(23(32)15-16)26-29-25(18-8-10-19(11-9-18)28(34)35-2)30-27(31-26)22-14-12-17-5-3-4-6-20(17)24(22)33;1-15-5-10-19(22(32)14-15)25-29-24(16-6-8-17(9-7-16)27(34)35-2)30-26(31-25)20-11-12-21-18(23(20)33)4-3-13-28-21;1-34-27(33)17-12-10-16(11-13-17)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-14-18-6-2-3-7-19(18)15-23(21)32;1-34-27(33)18-12-10-17(11-13-18)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-15-14-16-6-2-3-7-19(16)23(21)32;1-31-23(30)14-11-9-13(10-12-14)20-24-21(15-5-2-3-6-16(15)27)26-22(25-20)19-17(28)7-4-8-18(19)29/h3-15,32-33H,1-2H3;3-14,32-33H,1-2H3;2*2-15,31-32H,1H3;2-12,27-29H,1H3
InChIKeyAVFRQKDPRYADQC-UHFFFAOYSA-N
MW2242.31 g/mol
LogP24.68
Rot. Bonds20
About Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 157241181) has the molecular formula C132H96N16O21 and a molecular weight of 2242.31 g/mol. Its IUPAC name is methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate.
Molecular Properties
| Compound Name | Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate |
|---|---|
| PubChem CID | 157241181 |
| Molecular Formula | C132H96N16O21 |
| Molecular Weight | 2242.31 g/mol |
| Exact Mass | 2240.69 |
| IUPAC Name | methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate |
| SMILES | COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc4ccccc4cc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc4ccccc4c3O)n2)cc1 |
| InChI | InChI=1S/C28H21N3O4.C27H20N4O4.2C27H19N3O4.C23H17N3O5/c1-16-7-13-21(23(32)15-16)26-29-25(18-8-10-19(11-9-18)28(34)35-2)30-27(31-26)22-14-12-17-5-3-4-6-20(17)24(22)33;1-15-5-10-19(22(32)14-15)25-29-24(16-6-8-17(9-7-16)27(34)35-2)30-26(31-25)20-11-12-21-18(23(20)33)4-3-13-28-21;1-34-27(33)17-12-10-16(11-13-17)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-14-18-6-2-3-7-19(18)15-23(21)32;1-34-27(33)18-12-10-17(11-13-18)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-15-14-16-6-2-3-7-19(16)23(21)32;1-31-23(30)14-11-9-13(10-12-14)20-24-21(15-5-2-3-6-16(15)27)26-22(25-20)19-17(28)7-4-8-18(19)29/h3-15,32-33H,1-2H3;3-14,32-33H,1-2H3;2*2-15,31-32H,1H3;2-12,27-29H,1H3 |
| InChIKey | AVFRQKDPRYADQC-UHFFFAOYSA-N |
| XLogP | 24.68 |
| TPSA | 560.27 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2242.31 |
| LogP ≤ 5 | 24.68 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate (CID 157241181) is methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc4ccccc4cc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.
What is the InChIKey of Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is AVFRQKDPRYADQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4.C27H20N4O4.2C27H19N3O4.C23H17N3O5/c1-16-7-13-21(23(32)15-16)26-29-25(18-8-10-19(11-9-18)28(34)35-2)30-27(31-26)22-14-12-17-5-3-4-6-20(17)24(22)33;1-15-5-10-19(22(32)14-15)25-29-24(16-6-8-17(9-7-16)27(34)35-2)30-26(31-25)20-11-12-21-18(23(20)33)4-3-13-28-21;1-34-27(33)17-12-10-16(11-13-17)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-14-18-6-2-3-7-19(18)15-23(21)32;1-34-27(33)18-12-10-17(11-13-18)24-28-25(20-8-4-5-9-22(20)31)30-26(29-24)21-15-14-16-6-2-3-7-19(16)23(21)32;1-31-23(30)14-11-9-13(10-12-14)20-24-21(15-5-2-3-6-16(15)27)26-22(25-20)19-17(28)7-4-8-18(19)29/h3-15,32-33H,1-2H3;3-14,32-33H,1-2H3;2*2-15,31-32H,1H3;2-12,27-29H,1H3.
What are the key properties of Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?
Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 2242.31 g/mol, XLogP of 24.68, 20 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 157241181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157241181 — identifiers, structure, computed properties (public domain)
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