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

C55H41N7O8 — CID 137101550

About 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-(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 (PubChem CID 137101550) has the molecular formula C55H41N7O8 and a molecular weight of 927.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137101550
• Molecular Formula: C55H41N7O8
• Molecular Weight: 927.97 g/mol
• Exact Mass: 927.30
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1
• InChI: InChI=1S/C28H21N3O4.C27H20N4O4/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/h3-15,32-33H,1-2H3;3-14,32-33H,1-2H3
• InChIKey: BYCSGXDOVFYPPC-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 223.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.97
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 137101550) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ccccc4c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccc4ncccc4c3O)n2)cc1.

What is the InChIKey of 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?

The InChIKey is BYCSGXDOVFYPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4.C27H20N4O4/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/h3-15,32-33H,1-2H3;3-14,32-33H,1-2H3.

What are the key properties of 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-(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 has a molecular weight of 927.97 g/mol, XLogP of 10.46, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137101550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).