methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C27H33BO6 — CID 153350926

IUPACmethyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCCc1cc2cc(COc3ccccc3CC(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c2o1
InChIInChI=1S/C27H33BO6/c1-7-10-21-15-20-13-18(17-31-23-12-9-8-11-19(23)16-24(29)30-6)14-22(25(20)32-21)28-33-26(2,3)27(4,5)34-28/h8-9,11-15H,7,10,16-17H2,1-6H3
InChIKeyLBROYCUVNYSRAB-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.98
Rot. Bonds8

About methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 153350926) has the molecular formula C27H33BO6 and a molecular weight of 464.37 g/mol. Its IUPAC name is methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID153350926
Molecular FormulaC27H33BO6
Molecular Weight464.37 g/mol
Exact Mass464.24
IUPAC Namemethyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCCc1cc2cc(COc3ccccc3CC(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c2o1
InChIInChI=1S/C27H33BO6/c1-7-10-21-15-20-13-18(17-31-23-12-9-8-11-19(23)16-24(29)30-6)14-22(25(20)32-21)28-33-26(2,3)27(4,5)34-28/h8-9,11-15H,7,10,16-17H2,1-6H3
InChIKeyLBROYCUVNYSRAB-UHFFFAOYSA-N
XLogP4.98
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719
ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 153279599
ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
CID 153350570
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
CID 145093485
methyl 2-[4-fluoro-2-[[7-hydroxy-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350695
2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
CID 112741649
methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350951
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560775
ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate
CID 156725298
tert-butyl 2-[2-[[7-methyl-5-(phenoxymethyl)-1-benzofuran-2-yl]methoxy]phenyl]acetate;ethane
CID 156725378
ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561063
methyl 2-(2-octoxyphenyl)acetate
CID 70186261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 153350926) is methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCCc1cc2cc(COc3ccccc3CC(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c2o1.
What is the InChIKey of methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is LBROYCUVNYSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BO6/c1-7-10-21-15-20-13-18(17-31-23-12-9-8-11-19(23)16-24(29)30-6)14-22(25(20)32-21)28-33-26(2,3)27(4,5)34-28/h8-9,11-15H,7,10,16-17H2,1-6H3.
What are the key properties of methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 464.37 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153350926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).