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

C23H24O7 — CID 87410900

IUPACmethyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC)CCC2)c1OC([2H])([2H])[2H]
InChIInChI=1S/C23H24O7/c1-26-18-8-7-16(14-5-6-17-15(11-14)12-29-21(17)24)19(20(18)27-2)30-13-23(9-4-10-23)22(25)28-3/h5-8,11H,4,9-10,12-13H2,1-3H3/i1D3,2D3
InChIKeyFWFGXAJWXMEQIU-WFGJKAKNSA-N
MW418.47 g/mol
LogP3.76
Rot. Bonds9

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

methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 87410900) has the molecular formula C23H24O7 and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID87410900
Molecular FormulaC23H24O7
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Namemethyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC)CCC2)c1OC([2H])([2H])[2H]
InChIInChI=1S/C23H24O7/c1-26-18-8-7-16(14-5-6-17-15(11-14)12-29-21(17)24)19(20(18)27-2)30-13-23(9-4-10-23)22(25)28-3/h5-8,11H,4,9-10,12-13H2,1-3H3/i1D3,2D3
InChIKeyFWFGXAJWXMEQIU-WFGJKAKNSA-N
XLogP3.76
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate (CID 87410900) is methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate is [2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC)CCC2)c1OC([2H])([2H])[2H].
What is the InChIKey of methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is FWFGXAJWXMEQIU-WFGJKAKNSA-N. The full InChI is InChI=1S/C23H24O7/c1-26-18-8-7-16(14-5-6-17-15(11-14)12-29-21(17)24)19(20(18)27-2)30-13-23(9-4-10-23)22(25)28-3/h5-8,11H,4,9-10,12-13H2,1-3H3/i1D3,2D3.
What are the key properties of methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 87410900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).