cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C28H32O7 — CID 67467413

IUPACcyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC3CCCCC3)CCC2)c1OC
InChIInChI=1S/C28H32O7/c1-31-23-12-11-21(18-9-10-22-19(15-18)16-33-26(22)29)24(25(23)32-2)34-17-28(13-6-14-28)27(30)35-20-7-4-3-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3
InChIKeyJMOQLYNDFIIQAH-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.47
Rot. Bonds8

About cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 67467413) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID67467413
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Namecyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC3CCCCC3)CCC2)c1OC
InChIInChI=1S/C28H32O7/c1-31-23-12-11-21(18-9-10-22-19(15-18)16-33-26(22)29)24(25(23)32-2)34-17-28(13-6-14-28)27(30)35-20-7-4-3-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3
InChIKeyJMOQLYNDFIIQAH-UHFFFAOYSA-N
XLogP5.47
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 67467413) is cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC3CCCCC3)CCC2)c1OC.
What is the InChIKey of cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is JMOQLYNDFIIQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-31-23-12-11-21(18-9-10-22-19(15-18)16-33-26(22)29)24(25(23)32-2)34-17-28(13-6-14-28)27(30)35-20-7-4-3-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3.
What are the key properties of cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).