methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C20H18BrFO4 — CID 86697103

IUPACmethyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Br)ccc(F)c43)ccc21
InChIInChI=1S/C20H18BrFO4/c1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-4-14-15(21)5-6-16(22)20(14)17/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeyVSQNITFCEFODMF-PIGZYNQJSA-N
MW421.26 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697103) has the molecular formula C20H18BrFO4 and a molecular weight of 421.26 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697103
Molecular FormulaC20H18BrFO4
Molecular Weight421.26 g/mol
Exact Mass420.04
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Br)ccc(F)c43)ccc21
InChIInChI=1S/C20H18BrFO4/c1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-4-14-15(21)5-6-16(22)20(14)17/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeyVSQNITFCEFODMF-PIGZYNQJSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(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)-4-(2,3-Dihydro-benzofuran-5-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722087
{(S)-6-[(R)-4-(4-bromo-phenoxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722103
((S)-6-{(R)-7-Fluoro-4-[4-(tetrahydro-2H-pyran-4-yl)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid methyl ester
CID 86722111
((S)-6-{(R)-7-Fluoro-4-[2-fluoro-5-(3-hydroxy-3-methylbutoxy)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 86722187
((S)-6-{(R)-7-Fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid
CID 90199624
[(S)-6-((R)-7-Fluoro-4-{4-[(tetrahydro-2H-pyran-4-yl)methyl]phenoxy}-indan-1-yloxy)-2,3-dihydrobenzofuran-3-yl]-acetic acid
CID 90199665
2-[6-[3-(3-Bromophenoxy)propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 145992078
2-[(3S)-6-[[(1R)-4-(difluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 57343791
2-[(3S)-6-[[(1R)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 57343793
2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 57343794
2-[(3S)-6-[[(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 57343887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697103) is methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Br)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is VSQNITFCEFODMF-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H18BrFO4/c1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-4-14-15(21)5-6-16(22)20(14)17/h2-3,5-6,9,11,17H,4,7-8,10H2,1H3/t11-,17-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 421.26 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).