[5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate

C33H39Cl2N5O9 — CID 57055198

About [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate

[5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate (PubChem CID 57055198) has the molecular formula C33H39Cl2N5O9 and a molecular weight of 720.61 g/mol. Its IUPAC name is [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate.

Molecular Properties

• Compound Name: [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate
• PubChem CID: 57055198
• Molecular Formula: C33H39Cl2N5O9
• Molecular Weight: 720.61 g/mol
• Exact Mass: 719.21
• IUPAC Name: [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate
• SMILES: CC(=O)OCC(C)(C)C(O)C(Oc1ccc(Cl)cc1)(C(OC(C)=O)C(C)(C)C(O)C(O)(Oc1ccc(Cl)cc1)n1cncn1)n1ccnc1
• InChI: InChI=1S/C33H39Cl2N5O9/c1-21(41)46-17-30(3,4)27(43)32(39-16-15-36-19-39,48-25-11-7-23(34)8-12-25)29(47-22(2)42)31(5,6)28(44)33(45,40-20-37-18-38-40)49-26-13-9-24(35)10-14-26/h7-16,18-20,27-29,43-45H,17H2,1-6H3
• InChIKey: KBPNSYMSPYMBJP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 180.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate?

The IUPAC name of [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate (CID 57055198) is [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate.

What is the SMILES notation for [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate?

The canonical SMILES for [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate is CC(=O)OCC(C)(C)C(O)C(Oc1ccc(Cl)cc1)(C(OC(C)=O)C(C)(C)C(O)C(O)(Oc1ccc(Cl)cc1)n1cncn1)n1ccnc1.

What is the InChIKey of [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate?

The InChIKey is KBPNSYMSPYMBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O9/c1-21(41)46-17-30(3,4)27(43)32(39-16-15-36-19-39,48-25-11-7-23(34)8-12-25)29(47-22(2)42)31(5,6)28(44)33(45,40-20-37-18-38-40)49-26-13-9-24(35)10-14-26/h7-16,18-20,27-29,43-45H,17H2,1-6H3.

What are the key properties of [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate?

[5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate has a molecular weight of 720.61 g/mol, XLogP of 4.16, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate is sourced from PubChem (CID 57055198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).