1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol

C58H66N6O14 — CID 137153053

IUPAC1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
SMILESCCCCC(COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(OCC(CCCC)OC(C)=O)cc3O)n2)c(O)c1)OC(C)=O.CCOCCOc1nc(-c2ccc(CO)cc2O)nc(-c2ccc(OC)cc2O)n1
InChIInChI=1S/C37H43N3O8.C21H23N3O6/c1-5-7-14-29(47-24(3)41)22-45-27-16-18-31(33(43)20-27)36-38-35(26-12-10-9-11-13-26)39-37(40-36)32-19-17-28(21-34(32)44)46-23-30(15-8-6-2)48-25(4)42;1-3-29-8-9-30-21-23-19(15-6-4-13(12-25)10-17(15)26)22-20(24-21)16-7-5-14(28-2)11-18(16)27/h9-13,16-21,29-30,43-44H,5-8,14-15,22-23H2,1-4H3;4-7,10-11,25-27H,3,8-9,12H2,1-2H3
InChIKeyUWIKFYDRWWQMNP-UHFFFAOYSA-N
MW1071.19 g/mol
LogP9.82
Rot. Bonds26

About 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol

1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol (PubChem CID 137153053) has the molecular formula C58H66N6O14 and a molecular weight of 1071.19 g/mol. Its IUPAC name is 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol.

Molecular Properties

Compound Name1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
PubChem CID137153053
Molecular FormulaC58H66N6O14
Molecular Weight1071.19 g/mol
Exact Mass1070.46
IUPAC Name1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
SMILESCCCCC(COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(OCC(CCCC)OC(C)=O)cc3O)n2)c(O)c1)OC(C)=O.CCOCCOc1nc(-c2ccc(CO)cc2O)nc(-c2ccc(OC)cc2O)n1
InChIInChI=1S/C37H43N3O8.C21H23N3O6/c1-5-7-14-29(47-24(3)41)22-45-27-16-18-31(33(43)20-27)36-38-35(26-12-10-9-11-13-26)39-37(40-36)32-19-17-28(21-34(32)44)46-23-30(15-8-6-2)48-25(4)42;1-3-29-8-9-30-21-23-19(15-6-4-13(12-25)10-17(15)26)22-20(24-21)16-7-5-14(28-2)11-18(16)27/h9-13,16-21,29-30,43-44H,5-8,14-15,22-23H2,1-4H3;4-7,10-11,25-27H,3,8-9,12H2,1-2H3
InChIKeyUWIKFYDRWWQMNP-UHFFFAOYSA-N
XLogP9.82
TPSA277.24 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.19
LogP ≤ 59.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
The IUPAC name of 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol (CID 137153053) is 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol.
What is the SMILES notation for 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
The canonical SMILES for 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol is CCCCC(COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(OCC(CCCC)OC(C)=O)cc3O)n2)c(O)c1)OC(C)=O.CCOCCOc1nc(-c2ccc(CO)cc2O)nc(-c2ccc(OC)cc2O)n1.
What is the InChIKey of 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
The InChIKey is UWIKFYDRWWQMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O8.C21H23N3O6/c1-5-7-14-29(47-24(3)41)22-45-27-16-18-31(33(43)20-27)36-38-35(26-12-10-9-11-13-26)39-37(40-36)32-19-17-28(21-34(32)44)46-23-30(15-8-6-2)48-25(4)42;1-3-29-8-9-30-21-23-19(15-6-4-13(12-25)10-17(15)26)22-20(24-21)16-7-5-14(28-2)11-18(16)27/h9-13,16-21,29-30,43-44H,5-8,14-15,22-23H2,1-4H3;4-7,10-11,25-27H,3,8-9,12H2,1-2H3.
What are the key properties of 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol has a molecular weight of 1071.19 g/mol, XLogP of 9.82, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(2-acetyloxyhexoxy)-2-hydroxyphenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]hexan-2-yl acetate;2-[4-(2-ethoxyethoxy)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol is sourced from PubChem (CID 137153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).