(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate

C27H31ClN4O6 — CID 23313814

About (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate

(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate (PubChem CID 23313814) has the molecular formula C27H31ClN4O6 and a molecular weight of 543.02 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate
• PubChem CID: 23313814
• Molecular Formula: C27H31ClN4O6
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.19
• IUPAC Name: (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate
• SMILES: CC1(C)Cc2cccc(OC(=O)CNC(=O)OC(C(Oc3ccc(Cl)cc3)n3cncn3)C(C)(C)C)c2O1
• InChI: InChI=1S/C27H31ClN4O6/c1-26(2,3)23(24(32-16-29-15-31-32)35-19-11-9-18(28)10-12-19)37-25(34)30-14-21(33)36-20-8-6-7-17-13-27(4,5)38-22(17)20/h6-12,15-16,23-24H,13-14H2,1-5H3,(H,30,34)
• InChIKey: RQHZNWRZVSTFPO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate?

The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate (CID 23313814) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate.

What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate?

The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate is CC1(C)Cc2cccc(OC(=O)CNC(=O)OC(C(Oc3ccc(Cl)cc3)n3cncn3)C(C)(C)C)c2O1.

What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate?

The InChIKey is RQHZNWRZVSTFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O6/c1-26(2,3)23(24(32-16-29-15-31-32)35-19-11-9-18(28)10-12-19)37-25(34)30-14-21(33)36-20-8-6-7-17-13-27(4,5)38-22(17)20/h6-12,15-16,23-24H,13-14H2,1-5H3,(H,30,34).

What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate?

(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate has a molecular weight of 543.02 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 23313814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).