[4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate

C37H45N3O6 — CID 157119964

IUPAC[4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate
SMILESCCCCCCOc1ccc(-c2nc(-c3ccc(OCOC(=O)C(C)(C)CC)cc3O)nc(-c3c(C)cc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C37H45N3O6/c1-8-10-11-12-17-44-26-13-15-28(30(41)20-26)33-38-34(40-35(39-33)32-24(4)18-23(3)19-25(32)5)29-16-14-27(21-31(29)42)45-22-46-36(43)37(6,7)9-2/h13-16,18-21,41-42H,8-12,17,22H2,1-7H3
InChIKeyGIAKRFKMHJHXSY-UHFFFAOYSA-N
MW627.78 g/mol
LogP8.48
Rot. Bonds14

About [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate

[4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate (PubChem CID 157119964) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate
PubChem CID157119964
Molecular FormulaC37H45N3O6
Molecular Weight627.78 g/mol
Exact Mass627.33
IUPAC Name[4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate
SMILESCCCCCCOc1ccc(-c2nc(-c3ccc(OCOC(=O)C(C)(C)CC)cc3O)nc(-c3c(C)cc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C37H45N3O6/c1-8-10-11-12-17-44-26-13-15-28(30(41)20-26)33-38-34(40-35(39-33)32-24(4)18-23(3)19-25(32)5)29-16-14-27(21-31(29)42)45-22-46-36(43)37(6,7)9-2/h13-16,18-21,41-42H,8-12,17,22H2,1-7H3
InChIKeyGIAKRFKMHJHXSY-UHFFFAOYSA-N
XLogP8.48
TPSA123.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate?
The IUPAC name of [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate (CID 157119964) is [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate is CCCCCCOc1ccc(-c2nc(-c3ccc(OCOC(=O)C(C)(C)CC)cc3O)nc(-c3c(C)cc(C)cc3C)n2)c(O)c1.
What is the InChIKey of [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate?
The InChIKey is GIAKRFKMHJHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-8-10-11-12-17-44-26-13-15-28(30(41)20-26)33-38-34(40-35(39-33)32-24(4)18-23(3)19-25(32)5)29-16-14-27(21-31(29)42)45-22-46-36(43)37(6,7)9-2/h13-16,18-21,41-42H,8-12,17,22H2,1-7H3.
What are the key properties of [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate?
[4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate has a molecular weight of 627.78 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-hexoxy-2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157119964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).