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

C20H18BrClO4 — CID 121407919

IUPACmethyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(Cl)c4Br)ccc21
InChIInChI=1S/C20H18BrClO4/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(22)20(15)21/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11?,17-/m1/s1
InChIKeySDVHGLCUTYFEKE-DFDFJRDNSA-N
MW437.72 g/mol
LogP5.21
Rot. Bonds4

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

methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121407919) has the molecular formula C20H18BrClO4 and a molecular weight of 437.72 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID121407919
Molecular FormulaC20H18BrClO4
Molecular Weight437.72 g/mol
Exact Mass436.01
IUPAC Namemethyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(Cl)c4Br)ccc21
InChIInChI=1S/C20H18BrClO4/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(22)20(15)21/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11?,17-/m1/s1
InChIKeySDVHGLCUTYFEKE-DFDFJRDNSA-N
XLogP5.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.72
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121407919) is methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(Cl)c4Br)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is SDVHGLCUTYFEKE-DFDFJRDNSA-N. The full InChI is InChI=1S/C20H18BrClO4/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(22)20(15)21/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11?,17-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 437.72 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-bromo-5-chloro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121407919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).