[1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate

C32H33N3O5 — CID 136948473

About [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate

[1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate (PubChem CID 136948473) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 136948473
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CO)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C32H33N3O5/c1-18(2)32(38)40-24(16-36)17-39-23-9-12-27(28(37)15-23)31-34-29(25-10-7-19(3)13-21(25)5)33-30(35-31)26-11-8-20(4)14-22(26)6/h7-15,24,36-37H,1,16-17H2,2-6H3
• InChIKey: YECUQJHGOQEBNO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate?

The IUPAC name of [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) is [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 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-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.

What is the InChIKey of [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate?

The InChIKey is YECUQJHGOQEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-18(2)32(38)40-24(16-36)17-39-23-9-12-27(28(37)15-23)31-34-29(25-10-7-19(3)13-21(25)5)33-30(35-31)26-11-8-20(4)14-22(26)6/h7-15,24,36-37H,1,16-17H2,2-6H3.

What are the key properties of [1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate?

[1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 539.63 g/mol, XLogP of 5.67, 9 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-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 136948473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).