[4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate

C36H42N4O6 — CID 59449349

About [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate

[4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 59449349) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 59449349
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate
• SMILES: CCn1c(-c2cc(OC(=O)C(C)(C)C)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)C(C)(C)C)nc2cc(OC)ccc21
• InChI: InChI=1S/C36H42N4O6/c1-11-39-27-16-14-21(43-9)17-26(27)38-32(39)24-20-29(45-33(41)35(3,4)5)23(19-30(24)46-34(42)36(6,7)8)31-37-25-15-13-22(44-10)18-28(25)40(31)12-2/h13-20H,11-12H2,1-10H3
• InChIKey: NGZIZFAKJDRCNA-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 106.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate (CID 59449349) is [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate is CCn1c(-c2cc(OC(=O)C(C)(C)C)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)C(C)(C)C)nc2cc(OC)ccc21.

What is the InChIKey of [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?

The InChIKey is NGZIZFAKJDRCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-11-39-27-16-14-21(43-9)17-26(27)38-32(39)24-20-29(45-33(41)35(3,4)5)23(19-30(24)46-34(42)36(6,7)8)31-37-25-15-13-22(44-10)18-28(25)40(31)12-2/h13-20H,11-12H2,1-10H3.

What are the key properties of [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate?

[4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 626.75 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylpropanoyloxy)-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59449349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).