1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate

C33H35N3O5 — CID 139998603

IUPAC1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate
SMILESCCC(OC(=O)/C(C)=C/O)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1C
InChIInChI=1S/C33H35N3O5/c1-8-28(41-33(39)22(6)17-37)40-27-14-13-26(29(38)23(27)7)32-35-30(24-11-9-18(2)15-20(24)4)34-31(36-32)25-12-10-19(3)16-21(25)5/h9-17,28,37-38H,8H2,1-7H3/b22-17+
InChIKeyJGJKLGUFUAGPHL-OQKWZONESA-N
MW553.66 g/mol
LogP7.24
Rot. Bonds8

About 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate

1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate (PubChem CID 139998603) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate
PubChem CID139998603
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate
SMILESCCC(OC(=O)/C(C)=C/O)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1C
InChIInChI=1S/C33H35N3O5/c1-8-28(41-33(39)22(6)17-37)40-27-14-13-26(29(38)23(27)7)32-35-30(24-11-9-18(2)15-20(24)4)34-31(36-32)25-12-10-19(3)16-21(25)5/h9-17,28,37-38H,8H2,1-7H3/b22-17+
InChIKeyJGJKLGUFUAGPHL-OQKWZONESA-N
XLogP7.24
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate
CID 135576270
[1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
CID 136948473
3-(2,4-dimethylphenoxy)pentan-2-one
CID 54360521
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol
CID 135834168
methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate
CID 169156363
6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
CID 136927202
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]phenol
CID 135671150
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158424469
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
2,4-bis(2,4-dimethylphenyl)-6-propan-2-yl-1,3,5-triazine
CID 126550804
2,4,6-tris(2,4-dimethylphenyl)-5H-pyrimidin-5-ide;vanadium
CID 58604237

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate (CID 139998603) is 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate is CCC(OC(=O)/C(C)=C/O)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1C.
What is the InChIKey of 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate?
The InChIKey is JGJKLGUFUAGPHL-OQKWZONESA-N. The full InChI is InChI=1S/C33H35N3O5/c1-8-28(41-33(39)22(6)17-37)40-27-14-13-26(29(38)23(27)7)32-35-30(24-11-9-18(2)15-20(24)4)34-31(36-32)25-12-10-19(3)16-21(25)5/h9-17,28,37-38H,8H2,1-7H3/b22-17+.
What are the key properties of 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate?
1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate has a molecular weight of 553.66 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propyl (E)-3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 139998603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).