methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H29FN2O5 — CID 86697341

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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]3CCc4c(-c5c(C)cc(-c6noc(C)n6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C31H29FN2O5/c1-16-11-19(31-33-18(3)39-34-31)12-17(2)29(16)23-7-9-25(32)30-24(23)8-10-26(30)38-21-5-6-22-20(13-28(35)36-4)15-37-27(22)14-21/h5-7,9,11-12,14,20,26H,8,10,13,15H2,1-4H3/t20-,26-/m1/s1
InChIKeyYWWOXVGBWDAOBE-FQRUVTKNSA-N
MW528.58 g/mol
LogP6.57
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697341) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697341
Molecular FormulaC31H29FN2O5
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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]3CCc4c(-c5c(C)cc(-c6noc(C)n6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C31H29FN2O5/c1-16-11-19(31-33-18(3)39-34-31)12-17(2)29(16)23-7-9-25(32)30-24(23)8-10-26(30)38-21-5-6-22-20(13-28(35)36-4)15-37-27(22)14-21/h5-7,9,11-12,14,20,26H,8,10,13,15H2,1-4H3/t20-,26-/m1/s1
InChIKeyYWWOXVGBWDAOBE-FQRUVTKNSA-N
XLogP6.57
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697341) is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-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]3CCc4c(-c5c(C)cc(-c6noc(C)n6)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is YWWOXVGBWDAOBE-FQRUVTKNSA-N. The full InChI is InChI=1S/C31H29FN2O5/c1-16-11-19(31-33-18(3)39-34-31)12-17(2)29(16)23-7-9-25(32)30-24(23)8-10-26(30)38-21-5-6-22-20(13-28(35)36-4)15-37-27(22)14-21/h5-7,9,11-12,14,20,26H,8,10,13,15H2,1-4H3/t20-,26-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 528.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).