ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate

C26H32O6 — CID 156725444

About ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate

ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate (PubChem CID 156725444) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate
• PubChem CID: 156725444
• Molecular Formula: C26H32O6
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.22
• IUPAC Name: ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate
• SMILES: CC.COC(=O)c1cc(C)c2oc(COc3ccccc3CC(=O)OC(C)(C)C)cc2c1
• InChI: InChI=1S/C24H26O6.C2H6/c1-15-10-18(23(26)27-5)11-17-12-19(29-22(15)17)14-28-20-9-7-6-8-16(20)13-21(25)30-24(2,3)4;1-2/h6-12H,13-14H2,1-5H3;1-2H3
• InChIKey: OFHRZVPVUHSLGO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate?

The IUPAC name of ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate (CID 156725444) is ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate.

What is the SMILES notation for ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate?

The canonical SMILES for ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate is CC.COC(=O)c1cc(C)c2oc(COc3ccccc3CC(=O)OC(C)(C)C)cc2c1.

What is the InChIKey of ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate?

The InChIKey is OFHRZVPVUHSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6.C2H6/c1-15-10-18(23(26)27-5)11-17-12-19(29-22(15)17)14-28-20-9-7-6-8-16(20)13-21(25)30-24(2,3)4;1-2/h6-12H,13-14H2,1-5H3;1-2H3.

What are the key properties of ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate?

ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 7-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 156725444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).