methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate

C99H76N14O23S — CID 159947730

About methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate

methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 159947730) has the molecular formula C99H76N14O23S and a molecular weight of 1861.84 g/mol. Its IUPAC name is methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
• PubChem CID: 159947730
• Molecular Formula: C99H76N14O23S
• Molecular Weight: 1861.84 g/mol
• Exact Mass: 1860.49
• IUPAC Name: methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cc(NC=O)cc3C(N)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(C(=O)OC)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(C(C)=O)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(S(C)(=O)=O)ccc3O)n2)cc1
• InChI: InChI=1S/C25H19N5O6.C25H19N3O6.C25H19N3O5.C24H19N3O6S/c1-36-25(35)14-8-6-13(7-9-14)22-28-23(16-4-2-3-5-18(16)32)30-24(29-22)20-17(21(26)34)10-15(27-12-31)11-19(20)33;1-33-24(31)15-9-7-14(8-10-15)21-26-22(17-5-3-4-6-19(17)29)28-23(27-21)18-13-16(25(32)34-2)11-12-20(18)30;1-14(29)17-11-12-21(31)19(13-17)24-27-22(15-7-9-16(10-8-15)25(32)33-2)26-23(28-24)18-5-3-4-6-20(18)30;1-33-24(30)15-9-7-14(8-10-15)21-25-22(17-5-3-4-6-19(17)28)27-23(26-21)18-13-16(34(2,31)32)11-12-20(18)29/h2-12,32-33H,1H3,(H2,26,34)(H,27,31);3-13,29-30H,1-2H3;3-13,30-31H,1-2H3;3-13,28-29H,1-2H3
• InChIKey: OBRYHEGZGMEMHL-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 571.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.84
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?

The IUPAC name of methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate (CID 159947730) is methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?

The canonical SMILES for methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cc(NC=O)cc3C(N)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(C(=O)OC)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(C(C)=O)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(S(C)(=O)=O)ccc3O)n2)cc1.

What is the InChIKey of methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?

The InChIKey is OBRYHEGZGMEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O6.C25H19N3O6.C25H19N3O5.C24H19N3O6S/c1-36-25(35)14-8-6-13(7-9-14)22-28-23(16-4-2-3-5-18(16)32)30-24(29-22)20-17(21(26)34)10-15(27-12-31)11-19(20)33;1-33-24(31)15-9-7-14(8-10-15)21-26-22(17-5-3-4-6-19(17)29)28-23(27-21)18-13-16(25(32)34-2)11-12-20(18)30;1-14(29)17-11-12-21(31)19(13-17)24-27-22(15-7-9-16(10-8-15)25(32)33-2)26-23(28-24)18-5-3-4-6-20(18)30;1-33-24(30)15-9-7-14(8-10-15)21-25-22(17-5-3-4-6-19(17)28)27-23(26-21)18-13-16(34(2,31)32)11-12-20(18)29/h2-12,32-33H,1H3,(H2,26,34)(H,27,31);3-13,29-30H,1-2H3;3-13,30-31H,1-2H3;3-13,28-29H,1-2H3.

What are the key properties of methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?

methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 1861.84 g/mol, XLogP of 14.34, 22 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(5-acetyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-carbamoyl-4-formamido-6-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 159947730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).