[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid

C20H20BFO6 — CID 86720141

IUPAC[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B(O)O)ccc(F)c43)ccc21
InChIInChI=1S/C20H20BFO6/c1-26-19(23)8-11-10-27-18-9-12(2-3-13(11)18)28-17-7-4-14-15(21(24)25)5-6-16(22)20(14)17/h2-3,5-6,9,11,17,24-25H,4,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeyGUSFBVCPKMHDJH-PIGZYNQJSA-N
MW386.18 g/mol
LogP1.61
Rot. Bonds5

About [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid

[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid (PubChem CID 86720141) has the molecular formula C20H20BFO6 and a molecular weight of 386.18 g/mol. Its IUPAC name is [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid.

Molecular Properties

Compound Name[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid
PubChem CID86720141
Molecular FormulaC20H20BFO6
Molecular Weight386.18 g/mol
Exact Mass386.13
IUPAC Name[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B(O)O)ccc(F)c43)ccc21
InChIInChI=1S/C20H20BFO6/c1-26-19(23)8-11-10-27-18-9-12(2-3-13(11)18)28-17-7-4-14-15(21(24)25)5-6-16(22)20(14)17/h2-3,5-6,9,11,17,24-25H,4,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeyGUSFBVCPKMHDJH-PIGZYNQJSA-N
XLogP1.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid with MolForge

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Related Compounds

2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid
CID 71738995
2-[6-[[3-(2,4-Dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111689
2-[6-[[3-(2,6-Dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111693
2-[6-[[3-(2,4,6-Trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111766
2-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111781
2-[(3R)-6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 168285919
2-[6-(3-Phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111732
[(S)-6-{(R)-7-Fluoro-4-[4-(3-hydroxy-3-methyl-butoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 74763832
[(S)-6-{(R)-7-Fluoro-4-[4-(2-methoxy-ethoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 76282128
[(S)-6-{(R)-7-Fluoro-4-[4-(2-hydroxy-2-methyl-propoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 76282129
{(S)-6-[(R)-4-(2,3-Dihydro-benzofuran-5-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid
CID 76282609
{(S)-6-[(R)-4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydrobenzofuran-3-yl}-acetic acid
CID 76282851

Frequently Asked Questions

What is the IUPAC name of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid?
The IUPAC name of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid (CID 86720141) is [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid.
What is the SMILES notation for [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid?
The canonical SMILES for [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B(O)O)ccc(F)c43)ccc21.
What is the InChIKey of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid?
The InChIKey is GUSFBVCPKMHDJH-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H20BFO6/c1-26-19(23)8-11-10-27-18-9-12(2-3-13(11)18)28-17-7-4-14-15(21(24)25)5-6-16(22)20(14)17/h2-3,5-6,9,11,17,24-25H,4,7-8,10H2,1H3/t11-,17-/m1/s1.
What are the key properties of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid?
[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid has a molecular weight of 386.18 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid is sourced from PubChem (CID 86720141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).