tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C29H34O5 — CID 155659833

About tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 155659833) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 155659833
• Molecular Formula: C29H34O5
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.24
• IUPAC Name: tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: CCc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c3)oc2c1
• InChI: InChI=1S/C29H34O5/c1-9-20-10-12-22-17-25(32-24(22)16-20)23(30)13-11-21-14-18(2)26(19(3)15-21)33-29(7,8)27(31)34-28(4,5)6/h10-17H,9H2,1-8H3/b13-11+
• InChIKey: GMQIABHVCMEKNC-ACCUITESSA-N
• XLogP: 7.01
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 155659833) is tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c3)oc2c1.

What is the InChIKey of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is GMQIABHVCMEKNC-ACCUITESSA-N. The full InChI is InChI=1S/C29H34O5/c1-9-20-10-12-22-17-25(32-24(22)16-20)23(30)13-11-21-14-18(2)26(19(3)15-21)33-29(7,8)27(31)34-28(4,5)6/h10-17H,9H2,1-8H3/b13-11+.

What are the key properties of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 462.59 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 155659833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).