methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate

C97H71N13O21S — CID 158749967

IUPACmethyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3[N+](=O)[O-])n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(S(C)(=O)=O)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc4ccccc4c3O)n2)cc1
InChIInChI=1S/C27H19N3O4.C24H19N3O6S.C23H16N4O6.C23H17N3O5/c1-34-27(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;1-33-24(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;1-33-23(30)14-11-9-13(10-12-14)20-24-21(15-5-2-3-7-17(15)28)26-22(25-20)19-16(27(31)32)6-4-8-18(19)29;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/h2-15,31-32H,1H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3;2-12,27-29H,1H3
InChIKeyINITZRRONOJOTH-UHFFFAOYSA-N
MW1786.77 g/mol
LogP16.45
Rot. Bonds18

About methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 158749967) has the molecular formula C97H71N13O21S and a molecular weight of 1786.77 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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
PubChem CID158749967
Molecular FormulaC97H71N13O21S
Molecular Weight1786.77 g/mol
Exact Mass1785.46
IUPAC Namemethyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3[N+](=O)[O-])n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(S(C)(=O)=O)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3ccc4ccccc4c3O)n2)cc1
InChIInChI=1S/C27H19N3O4.C24H19N3O6S.C23H16N4O6.C23H17N3O5/c1-34-27(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;1-33-24(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;1-33-23(30)14-11-9-13(10-12-14)20-24-21(15-5-2-3-7-17(15)28)26-22(25-20)19-16(27(31)32)6-4-8-18(19)29;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/h2-15,31-32H,1H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3;2-12,27-29H,1H3
InChIKeyINITZRRONOJOTH-UHFFFAOYSA-N
XLogP16.45
TPSA519.23 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001786.77
LogP ≤ 516.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate with MolForge

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Related Compounds

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-[4-(2-hydroxy-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
CID 158795854
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
CID 158723885
CID 158723885
2-[2-(1-methylnaphthalen-2-yl)-3-nitrophenyl]phenol
CID 158347759
bis(carbon dioxide);methyl 2-hydroxy-3-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-hydroxy-4-[4-(2-hydroxyphenyl)-6-(4-methoxycarbonylphenyl)-1,3,5-triazin-2-yl]-5-methylbenzoate;bis(methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate);methyl 4-[4-(2-hydroxy-6-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
CID 160671880
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol;4-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
CID 158578729
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-ol
CID 156562288
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692

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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate (CID 158749967) is methyl 4-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-6-nitrophenyl)-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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3[N+](=O)[O-])n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(S(C)(=O)=O)ccc3O)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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is INITZRRONOJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4.C24H19N3O6S.C23H16N4O6.C23H17N3O5/c1-34-27(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;1-33-24(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;1-33-23(30)14-11-9-13(10-12-14)20-24-21(15-5-2-3-7-17(15)28)26-22(25-20)19-16(27(31)32)6-4-8-18(19)29;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/h2-15,31-32H,1H3;3-13,28-29H,1-2H3;2-12,28-29H,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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 1786.77 g/mol, XLogP of 16.45, 18 rotatable bonds, 9 hydrogen bond donors, and 33 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-5-methylsulfonylphenyl)-6-(2-hydroxyphenyl)-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-(2-hydroxy-6-nitrophenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 158749967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).