[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate

C22H25NO6 — CID 57088977

IUPAC[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1CCC(OC(=O)c2occ3cc(C#N)ccc23)CC1
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-19(24)13-26-16-5-7-17(8-6-16)28-21(25)20-18-9-4-14(11-23)10-15(18)12-27-20/h4,9-10,12,16-17H,5-8,13H2,1-3H3
InChIKeyQIGQMAVJQFEOLT-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.13
Rot. Bonds5

About [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate

[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate (PubChem CID 57088977) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate
PubChem CID57088977
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate
SMILESCC(C)(C)OC(=O)COC1CCC(OC(=O)c2occ3cc(C#N)ccc23)CC1
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-19(24)13-26-16-5-7-17(8-6-16)28-21(25)20-18-9-4-14(11-23)10-15(18)12-27-20/h4,9-10,12,16-17H,5-8,13H2,1-3H3
InChIKeyQIGQMAVJQFEOLT-UHFFFAOYSA-N
XLogP4.13
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate (CID 57088977) is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate is CC(C)(C)OC(=O)COC1CCC(OC(=O)c2occ3cc(C#N)ccc23)CC1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate?
The InChIKey is QIGQMAVJQFEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-22(2,3)29-19(24)13-26-16-5-7-17(8-6-16)28-21(25)20-18-9-4-14(11-23)10-15(18)12-27-20/h4,9-10,12,16-17H,5-8,13H2,1-3H3.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate?
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 5-cyano-2-benzofuran-1-carboxylate is sourced from PubChem (CID 57088977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).