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

C20H19BrO4 — CID 67812846

IUPACmethyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Br)cccc43)ccc21
InChIInChI=1S/C20H19BrO4/c1-23-20(22)9-12-11-24-19-10-13(5-6-14(12)19)25-18-8-7-15-16(18)3-2-4-17(15)21/h2-6,10,12,18H,7-9,11H2,1H3/t12?,18-/m1/s1
InChIKeyCRRAWKKEQWXYHP-VMHBGOFLSA-N
MW403.27 g/mol
LogP4.55
Rot. Bonds4

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

methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67812846) has the molecular formula C20H19BrO4 and a molecular weight of 403.27 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-bromo-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-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67812846
Molecular FormulaC20H19BrO4
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Namemethyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(Br)cccc43)ccc21
InChIInChI=1S/C20H19BrO4/c1-23-20(22)9-12-11-24-19-10-13(5-6-14(12)19)25-18-8-7-15-16(18)3-2-4-17(15)21/h2-6,10,12,18H,7-9,11H2,1H3/t12?,18-/m1/s1
InChIKeyCRRAWKKEQWXYHP-VMHBGOFLSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-bromo-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-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67812846) is methyl 2-[6-[[(1R)-4-bromo-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-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-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(Br)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is CRRAWKKEQWXYHP-VMHBGOFLSA-N. The full InChI is InChI=1S/C20H19BrO4/c1-23-20(22)9-12-11-24-19-10-13(5-6-14(12)19)25-18-8-7-15-16(18)3-2-4-17(15)21/h2-6,10,12,18H,7-9,11H2,1H3/t12?,18-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 403.27 g/mol, XLogP of 4.55, 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-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67812846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).