methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C33H35FN4O5 — CID 86697276

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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(-c6nnn(CC(C)(C)O)n6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H35FN4O5/c1-18-12-20(32-35-37-38(36-32)17-33(3,4)40)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(39)41-5)16-42-28(23)15-22/h6-8,10,12-13,15,21,27,40H,9,11,14,16-17H2,1-5H3/t21-,27-/m1/s1
InChIKeyXPAZJTRBOMSNRP-JIPXPUAJSA-N
MW586.66 g/mol
LogP5.64
Rot. Bonds8

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697276) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697276
Molecular FormulaC33H35FN4O5
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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(-c6nnn(CC(C)(C)O)n6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H35FN4O5/c1-18-12-20(32-35-37-38(36-32)17-33(3,4)40)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(39)41-5)16-42-28(23)15-22/h6-8,10,12-13,15,21,27,40H,9,11,14,16-17H2,1-5H3/t21-,27-/m1/s1
InChIKeyXPAZJTRBOMSNRP-JIPXPUAJSA-N
XLogP5.64
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697276) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-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(-c6nnn(CC(C)(C)O)n6)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XPAZJTRBOMSNRP-JIPXPUAJSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-18-12-20(32-35-37-38(36-32)17-33(3,4)40)13-19(2)30(18)24-8-10-26(34)31-25(24)9-11-27(31)43-22-6-7-23-21(14-29(39)41-5)16-42-28(23)15-22/h6-8,10,12-13,15,21,27,40H,9,11,14,16-17H2,1-5H3/t21-,27-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 586.66 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).