2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate

C27H29N3O4 — CID 152591721

About 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate

2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 152591721) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 152591721
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-n2nc3cc(C)c4ccccc4c3n2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H29N3O4/c1-16(2)26(32)34-12-11-33-18-14-21(27(4,5)6)25(31)23(15-18)30-28-22-13-17(3)19-9-7-8-10-20(19)24(22)29-30/h7-10,13-15,31H,1,11-12H2,2-6H3
• InChIKey: YVPUVRVJSXHVDJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate (CID 152591721) is 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-n2nc3cc(C)c4ccccc4c3n2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is YVPUVRVJSXHVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16(2)26(32)34-12-11-33-18-14-21(27(4,5)6)25(31)23(15-18)30-28-22-13-17(3)19-9-7-8-10-20(19)24(22)29-30/h7-10,13-15,31H,1,11-12H2,2-6H3.

What are the key properties of 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate?

2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 459.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-4-hydroxy-5-(5-methylbenzo[e]benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 152591721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).