ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C33H35N3O9 — CID 136627982

About ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 136627982) has the molecular formula C33H35N3O9 and a molecular weight of 617.65 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• PubChem CID: 136627982
• Molecular Formula: C33H35N3O9
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.24
• IUPAC Name: ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• SMILES: C/C=C(\OOCC)Oc1ccc(-c2nc(-c3ccc(CC)cc3O)nc(-c3ccc(OC(C)C(=O)OCC)cc3O)n2)c(O)c1
• InChI: InChI=1S/C33H35N3O9/c1-6-20-10-13-23(26(37)16-20)30-34-31(24-14-11-21(17-27(24)38)43-19(5)33(40)41-8-3)36-32(35-30)25-15-12-22(18-28(25)39)44-29(7-2)45-42-9-4/h7,10-19,37-39H,6,8-9H2,1-5H3/b29-7-
• InChIKey: SOOIEKQRTFQBEZ-BPQMRJFZSA-N
• XLogP: 6.09
• TPSA: 162.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 136627982) is ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is C/C=C(\OOCC)Oc1ccc(-c2nc(-c3ccc(CC)cc3O)nc(-c3ccc(OC(C)C(=O)OCC)cc3O)n2)c(O)c1.

What is the InChIKey of ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The InChIKey is SOOIEKQRTFQBEZ-BPQMRJFZSA-N. The full InChI is InChI=1S/C33H35N3O9/c1-6-20-10-13-23(26(37)16-20)30-34-31(24-14-11-21(17-27(24)38)43-19(5)33(40)41-8-3)36-32(35-30)25-15-12-22(18-28(25)39)44-29(7-2)45-42-9-4/h7,10-19,37-39H,6,8-9H2,1-5H3/b29-7-.

What are the key properties of ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 617.65 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 136627982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).