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

C97H73N15O23S — CID 158795854

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cc(NC=O)cc3C(N)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3[N+](=O)[O-])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
InChIInChI=1S/C25H19N5O6.C25H19N3O5.C24H19N3O6S.C23H16N4O6/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;1-14(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;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/h2-12,32-33H,1H3,(H2,26,34)(H,27,31);3-13,30-31H,1-2H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3
InChIKeyISVWAIASKKKIQC-UHFFFAOYSA-N
MW1848.80 g/mol
LogP14.46
Rot. Bonds22

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-[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

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 (PubChem CID 158795854) has the molecular formula C97H73N15O23S and a molecular weight of 1848.80 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-[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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158795854
Molecular FormulaC97H73N15O23S
Molecular Weight1848.80 g/mol
Exact Mass1847.47
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cc(NC=O)cc3C(N)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3[N+](=O)[O-])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
InChIInChI=1S/C25H19N5O6.C25H19N3O5.C24H19N3O6S.C23H16N4O6/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;1-14(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;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/h2-12,32-33H,1H3,(H2,26,34)(H,27,31);3-13,30-31H,1-2H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3
InChIKeyISVWAIASKKKIQC-UHFFFAOYSA-N
XLogP14.46
TPSA588.26 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.80
LogP ≤ 514.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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 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-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
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
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
CID 158723885
CID 158723885
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 3-[4-(4-amino-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(4-tert-butyl-2-hydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-[2-hydroxy-4-(methanesulfonamido)phenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(2-hydroxy-5-methoxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(2-hydroxy-4-methylphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate
CID 159846562
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092

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-[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?
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-[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) 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-[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.
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-[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?
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-[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 is COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cc(NC=O)cc3C(N)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3c(O)cccc3[N+](=O)[O-])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-[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?
The InChIKey is ISVWAIASKKKIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O6.C25H19N3O5.C24H19N3O6S.C23H16N4O6/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;1-14(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;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/h2-12,32-33H,1H3,(H2,26,34)(H,27,31);3-13,30-31H,1-2H3;3-13,28-29H,1-2H3;2-12,28-29H,1H3.
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-[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?
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 has a molecular weight of 1848.80 g/mol, XLogP of 14.46, 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-[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 is sourced from PubChem (CID 158795854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).