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

C21H18ClF3O4 — CID 67811245

IUPACmethyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4Cl)ccc21
InChIInChI=1S/C21H18ClF3O4/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-5-15-14(17)4-6-16(20(15)22)21(23,24)25/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11?,17-/m1/s1
InChIKeyBSWUDMRJVNACCX-DFDFJRDNSA-N
MW426.82 g/mol
LogP5.46
Rot. Bonds4

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

methyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67811245) has the molecular formula C21H18ClF3O4 and a molecular weight of 426.82 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67811245
Molecular FormulaC21H18ClF3O4
Molecular Weight426.82 g/mol
Exact Mass426.08
IUPAC Namemethyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4Cl)ccc21
InChIInChI=1S/C21H18ClF3O4/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-5-15-14(17)4-6-16(20(15)22)21(23,24)25/h2-4,6,9,11,17H,5,7-8,10H2,1H3/t11?,17-/m1/s1
InChIKeyBSWUDMRJVNACCX-DFDFJRDNSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 55.46
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-chloro-5-(trifluoromethyl)-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-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67811245) is methyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-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-chloro-5-(trifluoromethyl)-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-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4Cl)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is BSWUDMRJVNACCX-DFDFJRDNSA-N. The full InChI is InChI=1S/C21H18ClF3O4/c1-27-19(26)8-11-10-28-18-9-12(2-3-13(11)18)29-17-7-5-15-14(17)4-6-16(20(15)22)21(23,24)25/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-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 426.82 g/mol, XLogP of 5.46, 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-chloro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67811245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).