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

C30H25F3N2O5 — CID 162545412

IUPACmethyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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)c4-c3ccc(-c4nnc(C)o4)cc3)ccc21
InChIInChI=1S/C30H25F3N2O5/c1-16-34-35-29(39-16)18-5-3-17(4-6-18)28-23-10-12-25(22(23)9-11-24(28)30(31,32)33)40-20-7-8-21-19(13-27(36)37-2)15-38-26(21)14-20/h3-9,11,14,19,25H,10,12-13,15H2,1-2H3/t19?,25-/m1/s1
InChIKeyOFKGEYZXPUGHBQ-OPEAARRCSA-N
MW550.53 g/mol
LogP6.84
Rot. Bonds6

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

methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 162545412) has the molecular formula C30H25F3N2O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID162545412
Molecular FormulaC30H25F3N2O5
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Namemethyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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)c4-c3ccc(-c4nnc(C)o4)cc3)ccc21
InChIInChI=1S/C30H25F3N2O5/c1-16-34-35-29(39-16)18-5-3-17(4-6-18)28-23-10-12-25(22(23)9-11-24(28)30(31,32)33)40-20-7-8-21-19(13-27(36)37-2)15-38-26(21)14-20/h3-9,11,14,19,25H,10,12-13,15H2,1-2H3/t19?,25-/m1/s1
InChIKeyOFKGEYZXPUGHBQ-OPEAARRCSA-N
XLogP6.84
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 162545412) is methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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)c4-c3ccc(-c4nnc(C)o4)cc3)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is OFKGEYZXPUGHBQ-OPEAARRCSA-N. The full InChI is InChI=1S/C30H25F3N2O5/c1-16-34-35-29(39-16)18-5-3-17(4-6-18)28-23-10-12-25(22(23)9-11-24(28)30(31,32)33)40-20-7-8-21-19(13-27(36)37-2)15-38-26(21)14-20/h3-9,11,14,19,25H,10,12-13,15H2,1-2H3/t19?,25-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 550.53 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 162545412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).