2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide

C31H44Br2N2O3 — CID 136800199

About 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide

2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136800199) has the molecular formula C31H44Br2N2O3 and a molecular weight of 652.51 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136800199
• Molecular Formula: C31H44Br2N2O3
• Molecular Weight: 652.51 g/mol
• Exact Mass: 650.17
• IUPAC Name: 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(Br)c1
• InChI: InChI=1S/C31H44Br2N2O3/c1-28(2,3)18-31(10,11)20-14-23(32)27(24(33)15-20)38-17-25(36)35-34-16-19-12-21(29(4,5)6)26(37)22(13-19)30(7,8)9/h12-16,37H,17-18H2,1-11H3,(H,35,36)/b34-16-
• InChIKey: SYXZEPKHAKTHNG-MJXLXAJKSA-N
• XLogP: 8.76
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.51
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide (CID 136800199) is 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide is CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(Br)c1.

What is the InChIKey of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is SYXZEPKHAKTHNG-MJXLXAJKSA-N. The full InChI is InChI=1S/C31H44Br2N2O3/c1-28(2,3)18-31(10,11)20-14-23(32)27(24(33)15-20)38-17-25(36)35-34-16-19-12-21(29(4,5)6)26(37)22(13-19)30(7,8)9/h12-16,37H,17-18H2,1-11H3,(H,35,36)/b34-16-.

What are the key properties of 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?

2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 652.51 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136800199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).