2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

C26H31N3O5 — CID 59288972

About 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (PubChem CID 59288972) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

Molecular Properties

• Compound Name: 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
• PubChem CID: 59288972
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
• SMILES: C=CC(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21
• InChI: InChI=1S/C26H31N3O5/c1-8-22(30)33-11-12-34-24(32)16-9-10-19-20(13-16)28-27(19)29(28)21-15-17(25(2,3)4)14-18(23(21)31)26(5,6)7/h8-10,13-15,31H,1,11-12H2,2-7H3
• InChIKey: CNNJUMPDDCQRPH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

The IUPAC name of 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (CID 59288972) is 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

What is the SMILES notation for 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

The canonical SMILES for 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is C=CC(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.

What is the InChIKey of 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

The InChIKey is CNNJUMPDDCQRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-8-22(30)33-11-12-34-24(32)16-9-10-19-20(13-16)28-27(19)29(28)21-15-17(25(2,3)4)14-18(23(21)31)26(5,6)7/h8-10,13-15,31H,1,11-12H2,2-7H3.

What are the key properties of 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enoyloxyethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is sourced from PubChem (CID 59288972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).