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

C27H30BF3O7 — CID 151957761

IUPACethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1
InChIInChI=1S/C27H30BF3O7/c1-7-34-23(32)12-17-8-9-18(33-6)13-22(17)35-14-16-10-19-20(27(29,30)31)15-36-24(19)21(11-16)28-37-25(2,3)26(4,5)38-28/h8-11,13,15H,7,12,14H2,1-6H3
InChIKeyTXZPFDGGBGWHMP-UHFFFAOYSA-N
MW534.34 g/mol
LogP5.44
Rot. Bonds8

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

ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 151957761) has the molecular formula C27H30BF3O7 and a molecular weight of 534.34 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID151957761
Molecular FormulaC27H30BF3O7
Molecular Weight534.34 g/mol
Exact Mass534.20
IUPAC Nameethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1
InChIInChI=1S/C27H30BF3O7/c1-7-34-23(32)12-17-8-9-18(33-6)13-22(17)35-14-16-10-19-20(27(29,30)31)15-36-24(19)21(11-16)28-37-25(2,3)26(4,5)38-28/h8-11,13,15H,7,12,14H2,1-6H3
InChIKeyTXZPFDGGBGWHMP-UHFFFAOYSA-N
XLogP5.44
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.34
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 151957761) is ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1.
What is the InChIKey of ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is TXZPFDGGBGWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BF3O7/c1-7-34-23(32)12-17-8-9-18(33-6)13-22(17)35-14-16-10-19-20(27(29,30)31)15-36-24(19)21(11-16)28-37-25(2,3)26(4,5)38-28/h8-11,13,15H,7,12,14H2,1-6H3.
What are the key properties of ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 534.34 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 151957761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).