2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid

C27H34ClN3O5 — CID 163327427

About 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid

2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (PubChem CID 163327427) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
• PubChem CID: 163327427
• Molecular Formula: C27H34ClN3O5
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
• SMILES: Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H32ClN3O.C2H2O4/c1-24(2,3)19-12-16(13-20(22(19)30)25(4,5)6)14-27-23-28-15-21(29(23)7)17-8-10-18(26)11-9-17;3-1(4)2(5)6/h8-13,15,30H,14H2,1-7H3,(H,27,28);(H,3,4)(H,5,6)
• InChIKey: XVFPVIHCMCYLNB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 124.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?

The IUPAC name of 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (CID 163327427) is 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.

What is the SMILES notation for 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?

The canonical SMILES for 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C(O)C(=O)O.

What is the InChIKey of 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?

The InChIKey is XVFPVIHCMCYLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O.C2H2O4/c1-24(2,3)19-12-16(13-20(22(19)30)25(4,5)6)14-27-23-28-15-21(29(23)7)17-8-10-18(26)11-9-17;3-1(4)2(5)6/h8-13,15,30H,14H2,1-7H3,(H,27,28);(H,3,4)(H,5,6).

What are the key properties of 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?

2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid has a molecular weight of 516.04 g/mol, XLogP of 5.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is sourced from PubChem (CID 163327427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).