methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C20H18F2O4 — CID 67812087

IUPACmethyl 2-[(3S)-6-[[(1R)-4,5-difluoro-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]3CCc4c3ccc(F)c4F)ccc21
InChIInChI=1S/C20H18F2O4/c1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-5-15-14(17)4-6-16(21)20(15)22/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeyMGJTUBPXFHLDOQ-PIGZYNQJSA-N
MW360.36 g/mol
LogP4.07
Rot. Bonds4

About methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67812087) has the molecular formula C20H18F2O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67812087
Molecular FormulaC20H18F2O4
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4,5-difluoro-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]3CCc4c3ccc(F)c4F)ccc21
InChIInChI=1S/C20H18F2O4/c1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-5-15-14(17)4-6-16(21)20(15)22/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11-,17-/m1/s1
InChIKeyMGJTUBPXFHLDOQ-PIGZYNQJSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-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

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-[(1S)-5-[3-(3-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110515
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-(2,6-Dimethylphenyl)-4-phenylmethoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111694
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
(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107323
methyl (1R,2R,3S,3aR,8bS)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 67477252
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-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)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67812087) is methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-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)-4,5-difluoro-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)-4,5-difluoro-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]3CCc4c3ccc(F)c4F)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is MGJTUBPXFHLDOQ-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H18F2O4/c1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-5-15-14(17)4-6-16(21)20(15)22/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11-,17-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 360.36 g/mol, XLogP of 4.07, 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)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67812087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).